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C21H21N3O6 Timitini, α – [(1-naphthalenylmethyl)amino]- α -oxo- (ACI)
Numera Resitala CAS
1262015-90-6
| Meatotino Faaletino Autu | Taua | Tulaga |
| Molecular Weight | 411.41 | - |
| To'atele (Va'ai) | 1.460±0.06g/cm3 | Maalili: 20 °C; Lomitusi: 760 Torr |
| pKa (vala'aina) | 8.23±0.10 | Le Tele o le Asi Sua: 25 °C |
ATAITAU Canonical
O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(CO)C(O)C4
Isomeric SMILES
O=C1N(C=C(C(NCC=2C3=C(C=CC2)C=CC=C3)=O)C(=O)N1)[C@@H]4O[C@H](CO )[C@@H](O)C4
InChI
InChI= 1S/C21H21N3O6/c25-11-17-16(26)8-18(30-17)24-10-15(20(28)23-21(24)29)19(27)22-9- 13-6-3-5-12-4-1-2-7-14(12)13/h1- 7,10,16-18,25-26H,8-9,11H2,(H,22,27 )(H,23,28,29)/t16-,17+,18+/m0/s1
InChI Ki
UUDHOSZAWIHGTB-RCCFBDPRSA-N
3 Isi Igoa mo lea Mea
α -[(1-Naphthalenylmethyl)amino]- α -oxothymidine (ACI); (NapdU); 87: PN: WO2020081510 SEQID: 87 fai mai fa'asologa
Meatotino avanoa
Fa'aolaola
Kemisi
Malosi
Lipinski
Fauga Faatatau
| Meatotino | Taua | Tulaga | Punavai |
| Bioconcentration Factor | 3.23 | pH 1; Maalili: 25 °C | (1) ACD |
| Bioconcentration Factor | 3.23 | pH 2; Maalili: 25 °C | (1) ACD |
| Bioconcentration Factor | 3.23 | pH 3; Maalili: 25 °C | (1) ACD |
| Bioconcentration Factor | 3.23 | pH 4; Maalili: 25 °C | (1) ACD |
| Bioconcentration Factor | 3.23 | pH 5; Maalili: 25 °C | (1) ACD |
| Bioconcentration Factor | 3.19 | pH 6; Maalili: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.85 | pH 7; Maalili: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.40 | pH 8; Maalili: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 9; Maalili: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 10; Maalili: 25 °C | (1) ACD |
(1) Fa'atatau i le fa'aaogaina o le Atina'eina o Kemisi Maualuga (ACD/Labs) Polokalama V11.02 (© 1994-2023 ACD/Labs)
| Punaoa Tulaga Tau Meatotino |
| Koc 80.5 pH 1; Maalili: 25 °C (1) ACD |
| Koc 80.5 pH 2; Maalili: 25 °C (1) ACD |
| Koc 80.5 pH 3; Maalili: 25 °C (1) ACD |
| Koc 80.5 pH 4; Maalili: 25 °C (1) ACD |
| Koc 80.4 pH 5; Maalili: 25 °C (1) ACD |
| Koc 79.5 pH 6; Maalili: 25 °C (1) ACD |
| Koc 71.1 pH 7; Maalili: 25 °C (1) ACD |
| Koc 34.9 pH 8; Maalili: 25 °C (1) ACD |
| Koc 6.35 pH 9; Maalili: 25 °C (1) ACD |
| Koc 1.39 pH 10; Maalili: 25 °C (1) ACD |
| logD 0.97 pH 1; Maalili: 25 °C (1) ACD |
| logD 0.97 pH 2; Maalili: 25 °C (1) ACD |
| Meatotino | Taua | Tulaga | Punavai |
| ogalaauD | 0.97 | pH 3; Maalili: 25 °C | (1) ACD |
| ogalaauD | 0.97 | pH 4; Maalili: 25 °C | (1) ACD |
| ogalaauD | 0.97 | pH 5; Maalili: 25 °C | (1) ACD |
| ogalaauD | 0.97 | pH 6; Maalili: 25 °C | (1) ACD |
| ogalaauD | 0.92 | pH 7; Maalili: 25 °C | (1) ACD |
| ogalaauD | 0.61 | pH 8; Maalili: 25 °C | (1) ACD |
| ogalaauD | -0.13 | pH 9; Maalili: 25 °C | (1) ACD |
| ogalaauD | -0.79 | pH 10; Maalili: 25 °C | (1) ACD |
| logP | 0.973±0.586 | Maalili: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 5.3 x 10-3 g/L | Maalili: 25 °C | (1) ACD |
| Mass Solubility | 5.3 x 10-3 g/L | pH 1; Maalili: 25 °C | (1) ACD |
| Mass Solubility | 5.3 x 10-3 g/L | pH 2; Maalili: 25 °C | (1) ACD |
| Mass Solubility | 5.3 x 10-3 g/L | pH 3; Maalili: 25 °C | (1) ACD |
| Mass Solubility | 5.3 x 10-3 g/L | pH 4; Maalili: 25 °C | (1) ACD |
| Mass Solubility | 5.3 x 10-3 g/L | pH 5; Maalili: 25 °C | (1) ACD |
| Mass Solubility | 5.3 x 10-3 g/L | pH 6; Maalili: 25 °C | (1) ACD |
| Mass Solubility | 5.8 x 10-3 g/L | pH 7; Maalili: 25 °C | (1) ACD |
| Mass Solubility | 0.012 g/L | pH 8; Maalili: 25 °C | (1) ACD |
| Mass Solubility | 0.066 g/L | pH 9; Maalili: 25 °C | (1) ACD |
| Mass Solubility | 0.30 g/L | pH 10; Maalili: 25 °C | (1) ACD |
| Mass Solubility | 5.3 x 10-3 g/L | Suavai e le fa'afefe pH 6.37; Maalili: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 1.3 x 10-5 mol/L | Maalili: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-5 mol/L | pH 1; Maalili: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-5 mol/L | pH 2; Maalili: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-5 mol/L | pH 3; Maalili: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-5 mol/L | pH 4; Maalili: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-5 mol/L | pH 5; Maalili: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-5 mol/L | pH 6; Maalili: 25 °C | (1) ACD |
| Molar Solubility | 1.4 x 10-5 mol/L | pH 7; Maalili: 25 °C | (1) ACD |
| Molar Solubility | 2.9 x 10-5 mol/L | pH 8; Maalili: 25 °C | (1) ACD |
| Molar Solubility | 1.6 x 10-4 mol/L | pH 9; Maalili: 25 °C | (1) ACD |
| Molar Solubility | 7.4 x 10-4 mol/L | pH 10; Maalili: 25 °C | (1) ACD |
| Meatotino | Taua | Tulaga | Punavai |
| Molar Solubility | 1.3 x 10-5 mol/L | Suavai e le fa'afefe pH 6.37; Maalili: 25 °C | (1) ACD |
| Molecular Weight | 411.41 | ||
| pKa | 8.23±0.10 | Le Tele o le Asi Sua: 25 °C | (1) ACD |
| pKa | -1.90±0.20 | Tele Su'esu'ega Autu: 25 °C | (1) ACD |
(1) Fa'atatau i le fa'aaogaina o le Atina'eina o Kemisi Maualuga (ACD/Labs) Polokalama V11.02 (© 1994-2023 ACD/Labs)
| Meatotino | Taua | Tulaga | Punavai |
| Malosi | 1.460±0.06g/cm3 | Maalili: 20 °C; Lomitusi: 760 Torr | (1) ACD |
| Molar Volume | 281.6±3.0 cm3/mol | Maalili: 20 °C; Lomitusi: 760 Torr | (1) ACD |
(1) Fa'atatau i le fa'aaogaina o le Atina'eina o Kemisi Maualuga (ACD/Labs) Polokalama V11.02 (© 1994-2023 ACD/Labs)
| Meatotino | Taua | Tulaga | Punavai |
| Noanoaga e mafai ona fesuia'i saoloto | 7 | (1) ACD | |
| H Tagata talia | 9 | (1) ACD | |
| H Donors | 4 | (1) ACD | |
| H Fa'ameaalofa/Tagata Talia | 13 | (1) ACD | |
| logP | 0.973±0.586 | Maalili: 25 °C | (1) ACD |
| Molecular Weight | 411.41 |
(1) Fa'atatau i le fa'aaogaina o le Atina'eina o Kemisi Maualuga (ACD/Labs) Polokalama V11.02 (© 1994-2023 ACD/Labs)
| Meatotino | Taua | Tulaga Punavai |
| Polar Surface Area | 128 A2 | (1) ACD |
(1) Fa'atatau i le fa'aaogaina o le Atina'eina o Kemisi Maualuga (ACD/Labs) Polokalama V11.02 (© 1994-2023 ACD/Labs)
Spectra avanoa
1 H NMR
13 C NMR
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