1-aminocyclohexane-1-carboxylic acid

• ChemBase ID: 147493
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C1CCC(CC1)(C(=O)O)N
• Canonical SMILES: OC(=O)C1(N)CCCCC1
• InChI: InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)
• InChIKey: WOXWUZCRWJWTRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-aminocyclohexane-1-carboxylic acid
• Synonyms: Homocycloleucine; 1-Aminocyclohexanecarboxylic acid; 1-氨基环己甲酸; 1-氨基环己烷羧酸; 1-氨基环己烷甲酸

Database IDs

• CAS Number: 2756-85-6
• EC Number: 220-411-0
• MDL Number: MFCD00001487
• Beilstein Number: 2355692
• PubChem SID: 24853079; 162241681
• PubChem CID: 1366

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(lit.); >300°C

Safety Information

• Storage Warning: Hygroscopic
• RTECS: GU8393000
• German water hazard class: 3
• Safety Statements: 22-24/25
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (NT); 98%
• Grade: purum
• Linear Formula: H2NC6H10CO2H

DETAILS

Sigma Aldrich - 218693

Packaging
5 g in glass bottle