chempirical

Validamine

C7H15NO4CAS 32780-32-8177.20 g/mol

Open in Covalent MOL file
H2NOHOHOHHO
AlcoholPrimary amine

Properties

Molecular formula
C7H15NO4
Molar mass
177.20 g/mol
Exact mass
177.1001 Da
logP
-2.59Crippen estimate
Polar surface area
106.9 Ų
H-bond donors / acceptors
5 / 5
Rotatable bonds
1
Stereocentres
S, R, R, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
32780-32-8
SMILES
N[C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
GSQYAWMREAXBHF-UOYQFSTFSA-N
InChI
InChI=1S/C7H15NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h3-7,9-12H,1-2,8H2/t3-,4+,5-,6+,7+/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • D-Chiro-Inositol, 1-amino-1,5,6-trideoxy-5-(hydroxymethyl)-
  • 1-Amino-1,5,6-trideoxy-5-(hydroxymethyl)-D-chiro-inositol

Work with Validamine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

L-Threoninol3228-51-137 % similar (2S,3S)-2-Amino-1,3-butanediol44520-55-037 % similar Rel-(2R,3R)-2-Amino-1,3-butanediol515-93-537 % similar (S)-2-Amino-2-cyclohexyl-ethanol845714-30-937 % similar Valinol16369-05-434 % similar (+)-Valinol2026-48-434 % similar D-Valinol4276-09-934 % similar (±)-Valinol473-75-634 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook