(2R)-2-aminohexanal

• ChemBase ID: 2938
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: CCCC[C@@H](N)C=O
• Canonical SMILES: CCCC[C@H](C=O)N
• InChI: InChI=1S/C6H13NO/c1-2-3-4-6(7)5-8/h5-6H,2-4,7H2,1H3/t6-/m1/s1
• InChIKey: TZJGKUCHNFFHGN-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-aminohexanal
• IUPAC Traditional name: @1-amino-1-carbonyl pentane
• Synonyms: 1-Amino-1-Carbonyl Pentane

Database IDs

• PubChem SID: 46507443; 160966385
• PubChem CID: 18666974

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.461733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7818674
• LogD (pH = 7.4): -0.09301314
• Log P: 0.67433214
• Molar Refractivity: 33.2979 cm^3
• Polarizability: 13.379135 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.9
• LOG S: -0.42
• Solubility (Water): 4.36e+01 g/l

DETAILS

DrugBank - DB03241

Drug information: experimental