(6-aminocyclohex-3-en-1-yl)methanol

• ChemBase ID: 804638
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: C(O)C1CC=CCC1N
• Canonical SMILES: OCC1CC=CCC1N
• InChI: InChI=1S/C7H13NO/c8-7-4-2-1-3-6(7)5-9/h1-2,6-7,9H,3-5,8H2
• InChIKey: SZLMSKCXLLFJEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-aminocyclohex-3-en-1-yl)methanol
• IUPAC Traditional name: (6-aminocyclohex-3-en-1-yl)methanol
• Synonyms: TRANS-(6-AMINO-CYCLOHEX-3-ENYL)-METHANOL; CIS-(6-AMINO-CYCLOHEX-3-ENYL)-METHANOL

Database IDs

• CAS Number: 98769-57-4; 98769-56-3

CALCULATED PROPERTIES

• Acid pKa: 15.412715
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2390673
• LogD (pH = 7.4): -2.7356677
• Log P: -0.21825905
• Molar Refractivity: 38.3511 cm^3
• Polarizability: 14.799123 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%