1-aminocyclohexane-1-carboxylic acid hydrochloride

• ChemBase ID: 122849
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C(=O)(C1(N)CCCCC1)O.Cl
• Canonical SMILES: OC(=O)C1(N)CCCCC1.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c8-7(6(9)10)4-2-1-3-5-7;/h1-5,8H2,(H,9,10);1H
• InChIKey: GTKXSYHXQSKWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminocyclohexane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-aminocyclohexane-1-carboxylic acid hydrochloride
• Synonyms: 1-aminocyclohexanecarboxylic acid hydrochloride; 1-Aminocyclohexanecarboxylic acid hydrochloride; 1-氨基-1-环己烷羧酸盐酸盐

Database IDs

• CAS Number: 39692-17-6
• EC Number: 254-594-3
• MDL Number: MFCD00044481
• PubChem SID: 162217202
• PubChem CID: 2724466

CALCULATED PROPERTIES

• Acid pKa: 2.5651724
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3826898
• LogD (pH = 7.4): -1.3837966
• Log P: -1.3824456
• Molar Refractivity: 37.0574 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C dec.

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%
• Salt Data: HCl