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

• ChemBase ID: 135605
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: C1CC(C(C=C1)N)C(=O)O.Cl
• Canonical SMILES: OC(=O)C1CCC=CC1N.Cl
• InChI: InChI=1S/C7H11NO2.ClH/c8-6-4-2-1-3-5(6)7(9)10;/h2,4-6H,1,3,8H2,(H,9,10);1H
• InChIKey: UQGIRSZIKGUXTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminocyclohex-3-ene-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-aminocyclohex-3-ene-1-carboxylic acid hydrochloride
• Synonyms: cis-2-Amino-3-cyclohexene-1-carboxylic acid hydrochloride; 顺式-2-氨基-3-环己烯-1-羧酸 盐酸盐

Database IDs

• CAS Number: 142035-00-5
• PubChem SID: 162229879
• PubChem CID: 53396856

CALCULATED PROPERTIES

• Acid pKa: 4.0633903
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9288849
• LogD (pH = 7.4): -1.917122
• Log P: -1.916768
• Molar Refractivity: 37.9815 cm^3
• Polarizability: 14.704802 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-187 °C

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: ≥99.0% (T)
• Grade: purum
• Impurities: ~5% water
• Empirical Formula (Hill Notation): C7H11NO2 · HCl