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32780-32-8 structure

Validamine

Iupac Name:(1R,2S,3S,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CAS No.:32780-32-8
Molecular Weight:177.2
Molecular Formula:C7H15NO4 (isomer)
1. Names and Identifiers
1.1 Synonyms

(+)-validamine (1r,2s,3s,4s)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol (1r,2s,3s,4s,6r)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol (1R,2S,3S,4S,6R)-4-amino-6-(methoxymethyl)cyclohexane-1,2,3-triol 1-amino-1,5,6-trideoxy-5-(hydroxymethyl)-d-chiro-inositol 1d-1-amino-1,5,6-trideoxy-5-(hydroxymethyl)-chiro-inositol 5019AF 780v328 AC1L9JZ2 AC-4499 Ac-Nle-Asp-His-D-Phe-Arg-Trp-Lys-OH AK481269 AKOS006284984 AN-11914 api0004563 BC209739 bdbm50367332 Bremelanotide (PT-141) c-06273 cc-35567 CHEBI:30449 CHEMBL1628264 CP-388 CTK4G9281 d-chiro-inositol, 1-amino-1,5,6-trideoxy-5-(hydroxymethyl)- D-chiro-Inositol,1-amino-1,5,6-trideoxy-5- (hydroxymethyl)- fch858491 I14-3211 PT141 PT-141 PT-141 (Bremelanotide) PT141 Acetate pt-141 acetate pt141 acetate(bremelanotide) SBB070219 SC-94860 SCHEMBL5793335 validamin Validamine PT 141 Acetate ZINC5850992

1.2 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
1.3 InChkey
GSQYAWMREAXBHF-UOYQFSTFSA-N
1.4 Canonical Smiles
C1C(C(C(C(C1N)O)O)O)CO
1.5 Isomers Smiles
C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)CO
2. 3D Conformer
3. Properties
3.1 Appearance
white powder
3.2 Density
1.434
3.3 Boiling Point
345.6 °C at 760 mmHg
3.4 Refractive Index
1.544
3.5 Flash Point
162.8 °C
3.6 HS Code
2922199090
4. Safety and Handling
4.1 Specification

 Validamine (CAS NO.32780-32-8) is also named as 1-Amino-1,5,6-trideoxy-5-(hydroxymethyl)-D-chiro-inositol ; D-chiro-Inositol, 1-amino-1,5,6-trideoxy-5-(hydroxymethyl)- .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

6. NMR Spectrum
9. Computational chemical data
  • Molecular Weight:177.2g/mol
  • Molecular Formula:C7H15NO4
  • Compound Is Canonicalized:True
  • Exact Mass:177.1
  • Monoisotopic Mass:177.1
  • Complexity:154
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:107A^2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAHgAQCAAADTzhgAYAAABAAgAA AAAAAAAAAAAAAAAAAIAAAAADEAIAgAAAQAAHEAABAAHw8DUOAAAAAAAAAABAgAKUABCgAAAAAAAA AA==
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