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C21H21N3O6 Timidín, α – [(1-naftaileanilmeitil)aimín]- α -oxo- (ACI)
Uimhir Chláraithe CAS
1262015-90-6
| Príomh-Airíonna Fisiceacha | Luach | Coinníoll |
| Meáchan Móilíneach | 411.41 | - |
| Dlús (Tuartha) | 1.460±0.06 g/cm3 | Teocht: 20 °C; Brúigh: 760 Torr |
| pKa (Tuartha) | 8.23±0.10 | Teocht is Airde: 25 °C |
SMILES Canonical
O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(CO)C(O)C4
SMILES Isiméireacha
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
Eochair InChI
UUDHOSZAWIHGTB-RCCFBDPRSA-N
3 Ainmneacha Eile don tSubstaint seo
α -[(1-Naphthalenylmethyl)aimín]- α -ocsaimídín (ACI); (NapdU); 87: PN: WO2020081510 SEQID: seicheamh éilithe 87
Airíonna ar fáil
Bitheolaíoch
Ceimiceach
Dlús
Lipinski
Struchtúr Gaolmhar
| Maoin | Luach | Coinníoll | Foinse |
| Fachtóir Bithtiúchana | 3.23 | pH 1; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 3.23 | pH 2; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 3.23 | pH 3; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 3.23 | pH 4; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 3.23 | pH 5; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 3. 19 | pH 6; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 2.85 | pH 7; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1. 40 | pH 8; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.0 | pH 9; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.0 | pH 10; Teocht: 25 °C | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Foinse Coinníoll Luach Maoine |
| Koc 80,5 pH 1; Teocht: 25 °C (1) ACD |
| Koc 80.5 pH 2; Teocht: 25 °C (1) ACD |
| Koc 80,5 pH 3; Teocht: 25 °C (1) ACD |
| Koc 80.5 pH 4; Teocht: 25 °C (1) ACD |
| Koc 80.4 pH 5; Teocht: 25 °C (1) ACD |
| Koc 79.5 pH 6; Teocht: 25 °C (1) ACD |
| Koc 71.1 pH 7; Teocht: 25 °C (1) ACD |
| Koc 34.9 pH 8; Teocht: 25 °C (1) ACD |
| Koc 6.35 pH 9; Teocht: 25 °C (1) ACD |
| Koc 1.39 pH 10; Teocht: 25 °C (1) ACD |
| logD 0.97 pH 1; Teocht: 25 °C (1) ACD |
| logD 0.97 pH 2; Teocht: 25 °C (1) ACD |
| Maoin | Luach | Coinníoll | Foinse |
| logD | 0. 97 | pH 3; Teocht: 25 °C | (1) ACD |
| logD | 0. 97 | pH 4; Teocht: 25 °C | (1) ACD |
| logD | 0. 97 | pH 5; Teocht: 25 °C | (1) ACD |
| logD | 0. 97 | pH 6; Teocht: 25 °C | (1) ACD |
| logD | 0. 92 | pH 7; Teocht: 25 °C | (1) ACD |
| logD | 0. 61 | pH 8; Teocht: 25 °C | (1) ACD |
| logD | -0.13 | pH 9; Teocht: 25 °C | (1) ACD |
| logD | -0.79 | pH 10; Teocht: 25 °C | (1) ACD |
| logP | 0.973±0.586 | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Intreach Aifrinn | 5.3 x 10-3 g/L | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 5.3 x 10-3 g/L | pH 1; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 5.3 x 10-3 g/L | pH 2; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 5.3 x 10-3 g/L | pH 3; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 5.3 x 10-3 g/L | pH 4; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 5.3 x 10-3 g/L | pH 5; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 5.3 x 10-3 g/L | pH 6; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 5.8 x 10-3 g/L | pH 7; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.012 g/L | pH 8; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.066 g/L | pH 9; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.30 g/L | pH 10; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 5.3 x 10-3 g/L | Uisce Neamh-mhaolaithe pH 6.37; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Intreach Molar | 1.3 x 10-5 mol/L | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.3 x 10-5 mol/L | pH 1; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.3 x 10-5 mol/L | pH 2; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.3 x 10-5 mol/L | pH 3; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.3 x 10-5 mol/L | pH 4; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.3 x 10-5 mol/L | pH 5; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.3 x 10-5 mol/L | pH 6; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.4 x 10-5 mol/L | pH 7; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 2.9 x 10-5 mol/L | pH 8; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.6 x 10-4 mol/L | pH 9; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 7.4 x 10-4 mol/L | pH 10; Teocht: 25 °C | (1) ACD |
| Maoin | Luach | Coinníoll | Foinse |
| Tuaslagthacht Molar | 1.3 x 10-5 mol/L | Uisce Neamh-mhaolaithe pH 6.37; Teocht: 25 °C | (1) ACD |
| Meáchan Móilíneach | 411.41 | ||
| pKa | 8.23±0.10 | Teocht is Airde: 25 °C | (1) ACD |
| pKa | -1.90±0.20 | Teocht is Bunúsaí: 25 °C | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Maoin | Luach | Coinníoll | Foinse |
| Dlús | 1.460±0.06 g/cm3 | Teocht: 20 °C; Brúigh: 760 Torr | (1) ACD |
| Toirt Molar | 281.6±3.0 cm3/mól | Teocht: 20 °C; Brúigh: 760 Torr | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Maoin | Luach | Coinníoll | Foinse |
| Bannaí Rothlach Saor in Aisce | 7 | (1) ACD | |
| H Glacadóirí | 9 | (1) ACD | |
| H Deontóirí | 4 | (1) ACD | |
| H Suim Deontóra/Ghlacadóir | 13 | (1) ACD | |
| logP | 0.973±0.586 | Teocht: 25 °C | (1) ACD |
| Meáchan Móilíneach | 411.41 |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Maoin | Luach | Foinse Coinníoll |
| Achar Dromchla Polar | 128 A2 | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra ar fáil
1 H NMR
13 C NMR
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