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

• ChemBase ID: 57415
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: [C@H]1(N(C)C)[C@H](O)CCCCC1
• Canonical SMILES: CN([C@@H]1CCCCC[C@H]1O)C
• InChI: InChI=1S/C9H19NO/c1-10(2)8-6-4-3-5-7-9(8)11/h8-9,11H,3-7H2,1-2H3/t8-,9-/m1/s1
• InChIKey: AWVHQKPVPFXPDJ-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-(dimethylamino)cycloheptan-1-ol
• IUPAC Traditional name: (1R,2R)-2-(dimethylamino)cycloheptan-1-ol
• Synonyms: trans-2-(Dimethylamino)cycloheptanol

Database IDs

• MDL Number: MFCD19103256
• PubChem SID: 162062178
• PubChem CID: 46318231

CALCULATED PROPERTIES

• Acid pKa: 14.597936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0728614
• LogD (pH = 7.4): -0.9746543
• Log P: 1.3591051
• Molar Refractivity: 46.9648 cm^3
• Polarizability: 18.725828 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