(2S,3S,4S,5S)-2-amino-3,4,5,6-tetrahydroxyhexanal hydrochloride

• ChemBase ID: 89689
• Molecular Formular: C6H14ClNO5
• Molecular Mass: 215.63206
• Monoisotopic Mass: 215.05605023
• SMILES: Cl.O=C[C@H]([C@H](O)[C@@H]([C@@H](O)CO)O)N
• Canonical SMILES: OC[C@@H]([C@H]([C@H]([C@@H](C=O)N)O)O)O.Cl
• InChI: InChI=1S/C6H13NO5.ClH/c7-3(1-8)5(11)6(12)4(10)2-9;/h1,3-6,9-12H,2,7H2;1H/t3-,4+,5+,6-;/m1./s1
• InChIKey: CBOJBBMQJBVCMW-OLALXQGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5S)-2-amino-3,4,5,6-tetrahydroxyhexanal hydrochloride
• IUPAC Traditional name: (2S,3S,4S,5S)-2-amino-3,4,5,6-tetrahydroxyhexanal hydrochloride
• Synonyms: Chitosamine hydrochloride; D-(+)-Glucosamine hydrochloride; (+)-2-Amino-2-deoxy-D-glucose hydrochloride 98+%

Database IDs

• CAS Number: 66-84-2
• MDL Number: MFCD00067674
• PubChem SID: 162076552
• PubChem CID: 71299551

CALCULATED PROPERTIES

• Acid pKa: 12.684953
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -5.0441923
• LogD (pH = 7.4): -3.7855585
• Log P: -3.6752424
• Molar Refractivity: 39.0031 cm^3
• Polarizability: 16.05734 Å^3
• Polar Surface Area: 124.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 192(dec.)°C

Safety Information

• Storage Warning: Irritant