Valiolamine(CAS No. 83465-22-9)

Valiolamine C7H15NO5 (cas 83465-22-9) Molecular Structure

83465-22-9 Structure

Identification and Related Records

【Name】
Valiolamine
【Iupac name】
(1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
【CAS Registry number】
83465-22-9
【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
【Molecular Formula】
C7H15NO5 (Products with the same molecular formula)
【Molecular Weight】
193.2
【Inchi】
InChI=1/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
【Canonical SMILES】
C1C(C(C(C(C1(CO)O)O)O)O)N
【Isomers smiles】
C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O)N
【MOL File】
83465-22-9.mol

Chemical and Physical Properties

【Density】
1.623 g/cm3
【Boiling Point】
368.6 °C at 760 mmHg
【Flash Point】
176.7 °C
【Computed Properties】
Molecular Weight:193.1977 [g/mol]
Molecular Formula:C7H15NO5
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
Formal Charge:0
Complexity:190
Isotope Atom Count:0
Defined Atom Stereocenter Count:5
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:5
Feature 3D Donor Count:6
Feature 3D Cation Count:1
Feature 3D Ring Count:1
Effective Rotor Count:2.2
Conformer Sampling RMSD:0.6
CID Conformer Count:3

Safety and Handling

【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 .

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