(1S,2S)-2-(hydroxymethyl)cyclohexane-1-carboxamide

• ChemBase ID: 291635
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: O=C([C@@H]1[C@@H](CO)CCCC1)N
• Canonical SMILES: OC[C@H]1CCCC[C@@H]1C(=O)N
• InChI: InChI=1S/C8H15NO2/c9-8(11)7-4-2-1-3-6(7)5-10/h6-7,10H,1-5H2,(H2,9,11)/t6-,7+/m1/s1
• InChIKey: OEVOZNQMEGBPOA-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-(hydroxymethyl)cyclohexane-1-carboxamide
• IUPAC Traditional name: (1S,2S)-2-(hydroxymethyl)cyclohexane-1-carboxamide
• Synonyms: (1S,trans)-2-(Hydroxymethyl)cyclohexanecarboxamide

Database IDs

• CAS Number: 116174-40-4
• MDL Number: MFCD12911403
• PubChem SID: 180677166
• PubChem CID: 10942717

CALCULATED PROPERTIES

• Acid pKa: 15.409968
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.011508005
• LogD (pH = 7.4): 0.011508094
• Log P: 0.0115081
• Molar Refractivity: 42.0684 cm^3
• Polarizability: 16.582787 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%