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

• ChemBase ID: 74025
• Molecular Formular: C6H14ClNO5
• Molecular Mass: 215.63206
• Monoisotopic Mass: 215.05605023
• SMILES: O=C[C@H]([C@@H](N)[C@H](O)[C@@H](CO)O)O.Cl
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@@H](C=O)O)N)O)O.Cl
• InChI: InChI=1S/C6H13NO5.ClH/c7-5(3(10)1-8)6(12)4(11)2-9;/h1,3-6,9-12H,2,7H2;1H/t3-,4-,5-,6-;/m1./s1
• InChIKey: ADFOMBKCPIMCOO-MVNLRXSJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 69880-85-9
• MDL Number: MFCD00269878
• PubChem SID: 162038944
• PubChem CID: 53470801

CALCULATED PROPERTIES

• Acid pKa: 12.469949
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -6.149982
• LogD (pH = 7.4): -4.4637613
• 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: 165-167°C

Safety Information

• Storage Warning: Harmful/Irritant/Store at -20°C