(1R,2R)-2-(dimethylamino)cyclohexan-1-ol

• ChemBase ID: 57410
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: [C@H]1(N(C)C)[C@H](O)CCCC1
• Canonical SMILES: CN([C@@H]1CCCC[C@H]1O)C
• InChI: InChI=1S/C8H17NO/c1-9(2)7-5-3-4-6-8(7)10/h7-8,10H,3-6H2,1-2H3/t7-,8-/m1/s1
• InChIKey: UFUVLAQFZSUWHR-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-(dimethylamino)cyclohexan-1-ol
• IUPAC Traditional name: (1R,2R)-2-(dimethylamino)cyclohexan-1-ol
• Synonyms: rac-(1R,2R)-2-(dimethylamino)cyclohexanol; trans-2-(Dimethylamino)cyclohexanol

Database IDs

• CAS Number: 15910-74-4
• MDL Number: MFCD11520522
• PubChem SID: 162062173
• PubChem CID: 15560793

CALCULATED PROPERTIES

• Acid pKa: 14.597911
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5032089
• LogD (pH = 7.4): -1.3368323
• Log P: 0.9145364
• Molar Refractivity: 42.3638 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false