rel-(1R,2S)-2-aminocycloheptan-1-ol

• ChemBase ID: 806766
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: [C@@H]1([C@H](CCCCC1)N)O
• Canonical SMILES: N[C@H]1CCCCC[C@H]1O
• InChI: InChI=1S/C7H15NO/c8-6-4-2-1-3-5-7(6)9/h6-7,9H,1-5,8H2/t6-,7+/m0/s1
• InChIKey: ZWOFTVSNNFYPAB-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,2S)-2-aminocycloheptan-1-ol
• IUPAC Traditional name: rel-(1R,2S)-2-aminocycloheptan-1-ol
• Synonyms: CIS-2-AMINO-CYCLOHEPTANOL

Database IDs

• CAS Number: 932-57-0

CALCULATED PROPERTIES

• Acid pKa: 14.611772
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4706628
• LogD (pH = 7.4): -1.8329219
• Log P: 0.5434767
• Molar Refractivity: 36.8955 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%