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

• ChemBase ID: 139757
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: C1C=CCC(C1C(=O)O)N.Cl
• Canonical SMILES: NC1CC=CCC1C(=O)O.Cl
• InChI: InChI=1S/C7H11NO2.ClH/c8-6-4-2-1-3-5(6)7(9)10;/h1-2,5-6H,3-4,8H2,(H,9,10);1H
• InChIKey: HZJHDHWPTTVQSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-aminocyclohex-3-ene-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 6-aminocyclohex-3-ene-1-carboxylic acid hydrochloride
• Synonyms: cis-2-Amino-4-cyclohexene-1-carboxylic acid hydrochloride; cis-6-Amino-3-cyclohexene-1-carboxylic acid hydrochloride; 顺式-2-氨基-4-环己烯-1-羧酸 盐酸盐; 顺式-6-氨基-3-环己烯-1-羧酸 盐酸盐

Database IDs

• CAS Number: 57266-56-5
• MDL Number: MFCD10565631
• PubChem SID: 162234005
• PubChem CID: 53396893

CALCULATED PROPERTIES

• Acid pKa: 4.063784
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0849237
• LogD (pH = 7.4): -2.0724556
• Log P: -2.072525
• Molar Refractivity: 38.1355 cm^3
• Polarizability: 14.704802 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): C7H11NO2 · HCl

DETAILS

Sigma Aldrich - 54105

Packaging
1 g in poly bottle
250 mg in poly bottle