2-aminocyclopent-3-ene-1-carboxylic acid hydrochloride

• ChemBase ID: 139883
• Molecular Formular: C6H10ClNO2
• Molecular Mass: 163.6021
• Monoisotopic Mass: 163.04000625
• SMILES: C1C=CC(C1C(=O)O)N.Cl
• Canonical SMILES: OC(=O)C1CC=CC1N.Cl
• InChI: InChI=1S/C6H9NO2.ClH/c7-5-3-1-2-4(5)6(8)9;/h1,3-5H,2,7H2,(H,8,9);1H
• InChIKey: NJIAFLWOIUSOSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminocyclopent-3-ene-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-aminocyclopent-3-ene-1-carboxylic acid hydrochloride
• Synonyms: cis-2- Amino-3-cyclopentene-1-carboxylic acid hydrochloride; 顺式-2-氨基-3-环戊烯-1-羧酸 盐酸盐

Database IDs

• CAS Number: 122022-92-8
• MDL Number: MFCD10565632
• PubChem SID: 162234130
• PubChem CID: 66810255

CALCULATED PROPERTIES

• Acid pKa: 3.9600034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3707974
• LogD (pH = 7.4): -2.3617125
• Log P: -2.3612926
• Molar Refractivity: 33.3805 cm^3
• Polarizability: 12.87252 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (AT)
• Empirical Formula (Hill Notation): C6H9NO2 · HCl

DETAILS

Sigma Aldrich - 68602

Packaging
1 g in poly bottle
250 mg in poly bottle