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

• ChemBase ID: 102588
• Molecular Formular: C6H14ClNO5
• Molecular Mass: 215.63206
• Monoisotopic Mass: 215.05605023
• SMILES: Cl.O=C[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)CO
• 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-MVNLRXSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal hydrochloride
• IUPAC Traditional name: D-ManN hydrochloride
• Synonyms: 2-Amino-2-deoxy-D-mannose hydrochloride; D-MANNOSAMINE HYDROCHLORIDE

Database IDs

• CAS Number: 5505-63-5
• EC Number: 226-847-8
• PubChem SID: 162090336
• PubChem CID: 9899264

CALCULATED PROPERTIES

• Log P: -3.6752424
• Molar Refractivity: 39.003098 cm^3
• Polarizability: 16.05734 Å^3
• Polar Surface Area: 124.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.684953
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -5.0441923
• LogD (pH = 7.4): -3.7855585

PROPERTIES

Physical Property

• Melting Point: 168°C (dec.)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate

DETAILS

MP Biomedicals - 02102252

Hydrochloride
Crystalline