1-(aminomethyl)cyclopentane-1-carboxylic acid hydrochloride

• ChemBase ID: 38118
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C1CCCC1(CN)C(=O)O.Cl
• Canonical SMILES: NCC1(CCCC1)C(=O)O.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c8-5-7(6(9)10)3-1-2-4-7;/h1-5,8H2,(H,9,10);1H
• InChIKey: RQZKNSBTUBWVJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)cyclopentane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(aminomethyl)cyclopentane-1-carboxylic acid hydrochloride
• Synonyms: 1-(Aminomethyl)cyclopentanecarboxylic acid hydrochloride; 1-(Aminomethyl)cyclopentanecarboxylic acid hydrochloride; 1-(aminomethyl)cyclopentane-1-carboxylic acid hydrochloride

Database IDs

• CAS Number: 1185298-24-1
• MDL Number: MFCD09864392
• PubChem SID: 161001425
• PubChem CID: 46737051

CALCULATED PROPERTIES

• Acid pKa: 4.10387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6627022
• LogD (pH = 7.4): -1.6491884
• Log P: -1.6491842
• Molar Refractivity: 37.1781 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C; 170-175 °C
• Hydrophobicity(logP): -1.681

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H14ClNO2

DETAILS

Sigma Aldrich - 737097

Packaging
500 mg in glass bottle