1-(aminomethyl)cyclopentan-1-ol hydrochloride

• ChemBase ID: 70479
• Molecular Formular: C6H14ClNO
• Molecular Mass: 151.63446
• Monoisotopic Mass: 151.07639175
• SMILES: C1(CCCC1)(O)CN.Cl
• Canonical SMILES: NCC1(O)CCCC1.Cl
• InChI: InChI=1S/C6H13NO.ClH/c7-5-6(8)3-1-2-4-6;/h8H,1-5,7H2;1H
• InChIKey: VOANFOSYSMOKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76066-27-8; 45511-81-7
• MDL Number: MFCD10686694
• PubChem SID: 162036195
• PubChem CID: 21109693

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

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 0.167

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%