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| CAS No.: | 83465-22-9 |
|---|---|
| Name: | Valiolamine |
| Article Data: | 16 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C7H15NO5 |
| Molecular Weight: | 193.2 |
| Synonyms: | D-epi-Inositol,4-amino-3,4-dideoxy-2-C-(hydroxymethyl)-;(1S,2S,3R,4S,5S)-5-Amino-1-hydroxymethylcyclohexane-1,2,3,4-tetranol; |
| Density: | 1.623 g/cm3 |
| Boiling Point: | 368.6 °C at 760 mmHg |
| Flash Point: | 176.7 °C |
| PSA: | 72.27000 |
| LogP: | 0.30140 |
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Chemistry
IUPAC Name: (1S,2S,3R,4S,5S)-5-Amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Empirical Formula: C7H15NO5
Molecular Weight: 193.1977 g/mol
Freely Rotating Bonds: 7
Index of Refraction: 1.656
Molar Refractivity: 43.71 cm3
Molar Volume: 118.9 cm3
Polarizability: 17.33×10-24 cm3
Surface Tension: 86.1 dyne/cm
Density: 1.623 g/cm3
Flash Point: 176.7 °C
Enthalpy of Vaporization: 71.2 kJ/mol
Boiling Point: 368.6 °C at 760 mmHg
Vapour Pressure: 6.21E-07 mmHg at 25 °C
The molecular structure of Valiolamine (CAS NO.83465-22-9):
XLogP3-AA: -3.3
H-Bond Donor: 6
H-Bond Acceptor: 6
Rotatable Bond Count: 1
Exact Mass: 193.095023
MonoIsotopic Mass: 193.095023
Topological Polar Surface Area: 127
Heavy Atom Count: 13
Canonical SMILES: C1C(C(C(C(C1(CO)O)O)O)O)N
Isomeric SMILES: C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O)N
InChI: InChI=1S/C7H15NO5/c8-3-1-7(13,2-9)6(12)5(11)4(3)10/h3-6,9-13H,1-2,8H2/t3-,4-,5+,6-,7-/m0/s1
InChIKey: VDLOJRUTNRJDJO-ZYNSJIGGSA-N
Classification Code of Valiolamine (CAS NO.83465-22-9): Drug / Therapeutic Agent
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD | unreported | > 500mg/kg (500mg/kg) | European Patent Application. Vol. #63456, |
Specification
Valiolamine (CAS NO.83465-22-9) is also named as 4-Amino-3,4-dideoxy-2-C-(hydroxymethyl)-D-epi-inositol hydrate ; Valiolamine hydrate ; D-epi-Inositol, 4-amino-3,4-dideoxy-2-C-(hydroxymethyl)-, hydrate .