(3S,4S,5S)-3-amino-4,5-dihydroxyhexanal hydrochloride

• ChemBase ID: 103579
• Molecular Formular: C6H14ClNO3
• Molecular Mass: 183.63326
• Monoisotopic Mass: 183.06622099
• SMILES: O=CC[C@H](N)[C@H](O)[C@@H](O)C.Cl
• Canonical SMILES: C[C@@H]([C@H]([C@H](CC=O)N)O)O.Cl
• InChI: InChI=1S/C6H13NO3.ClH/c1-4(9)6(10)5(7)2-3-8;/h3-6,9-10H,2,7H2,1H3;1H/t4-,5-,6+;/m0./s1
• InChIKey: FHYCNFQONIRRCV-WLUDYRNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S,5S)-3-amino-4,5-dihydroxyhexanal hydrochloride
• IUPAC Traditional name: daunosamine hydrochloride
• Synonyms: Methyl-α-L-daunosaminide; Daunosamine β-methyl glycoside; DAUNOSAMINE

Database IDs

• PubChem SID: 162105819
• PubChem CID: 71300183

CALCULATED PROPERTIES

• Acid pKa: 12.420751
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.8087287
• LogD (pH = 7.4): -3.4718125
• Log P: -1.9131739
• Molar Refractivity: 36.1212 cm^3
• Polarizability: 14.673558 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02152273

Hydrochloride
Crystalline