1-(aminomethyl)cycloheptan-1-ol

• ChemBase ID: 276419
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: C1(O)(CN)CCCCCC1
• Canonical SMILES: NCC1(O)CCCCCC1
• InChI: InChI=1S/C8H17NO/c9-7-8(10)5-3-1-2-4-6-8/h10H,1-7,9H2
• InChIKey: ZOIJDKLCFSGRFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)cycloheptan-1-ol
• IUPAC Traditional name: 1-(aminomethyl)cycloheptan-1-ol
• Synonyms: 1-(aminomethyl)cycloheptan-1-ol; 1-(aminomethyl)cycloheptanol

Database IDs

• CAS Number: 45732-95-4
• MDL Number: MFCD09835359
• PubChem SID: 164332329
• PubChem CID: 18438648

CALCULATED PROPERTIES

• Acid pKa: 14.429648
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1484509
• LogD (pH = 7.4): -1.3261032
• Log P: 0.852047
• Molar Refractivity: 41.7159 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.285

Product Information

• Purity: 95%; 98%