rel-(1R,2S)-2-(aminomethyl)cyclohexan-1-ol

• ChemBase ID: 811380
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: [C@@H]1([C@@H](CCCC1)CN)O
• Canonical SMILES: NC[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C7H15NO/c8-5-6-3-1-2-4-7(6)9/h6-7,9H,1-5,8H2/t6-,7+/m0/s1
• InChIKey: JGKFBZBVCAWDFD-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,2S)-2-(aminomethyl)cyclohexan-1-ol
• IUPAC Traditional name: rel-(1R,2S)-2-(aminomethyl)cyclohexan-1-ol
• Synonyms: TRANS-2-AMINOMETHYL-1-CYCLOHEXANOL

Database IDs

• CAS Number: 5691/9/8

CALCULATED PROPERTIES

• Acid pKa: 14.911963
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8687353
• LogD (pH = 7.4): -2.2021346
• Log P: 0.1436626
• Molar Refractivity: 37.2345 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%