1-(aminomethyl)cyclopentan-1-ol

• ChemBase ID: 63867
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: C1(CCCC1)(CN)O
• Canonical SMILES: NCC1(O)CCCC1
• InChI: InChI=1S/C6H13NO/c7-5-6(8)3-1-2-4-6/h8H,1-5,7H2
• InChIKey: FEALJKFIUQDJAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)cyclopentan-1-ol
• IUPAC Traditional name: 1-(aminomethyl)cyclopentan-1-ol
• Synonyms: 1-(aminomethyl)cyclopentan-1-ol; 1-(Aminomethyl)cyclopentanol

Database IDs

• CAS Number: 45511-81-7
• MDL Number: MFCD09035274
• PubChem SID: 162029606
• PubChem CID: 13051202

CALCULATED PROPERTIES

• Acid pKa: 14.429645
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0375881
• LogD (pH = 7.4): -2.2152405
• Log P: -0.037090298
• Molar Refractivity: 32.5139 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.283
• Hydrophobicity(logP): 0.167

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%