(1s,4s)-4-aminocyclohexane-1-carboxylic acid

• ChemBase ID: 145631
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C1[C@@H](CC[C@@H](C1)N)C(=O)O
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)C(=O)O
• InChI: InChI=1S/C7H13NO2/c8-6-3-1-5(2-4-6)7(9)10/h5-6H,1-4,8H2,(H,9,10)/t5-,6+
• InChIKey: DRNGLYHKYPNTEA-OLQVQODUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-aminocyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1s,4s)-4-aminocyclohexane-1-carboxylic acid
• Synonyms: cis-4-Aminocyclohexanecarboxylic acid; 顺式-4-氨基环己烷羧酸

Database IDs

• CAS Number: 3685-23-2
• MDL Number: MFCD00191730
• Beilstein Number: 2802522
• PubChem SID: 162239836; 24846086; 24865274
• PubChem CID: 171560

CALCULATED PROPERTIES

• Acid pKa: 4.485382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8989682
• LogD (pH = 7.4): -1.8667433
• Log P: -1.8671877
• Molar Refractivity: 37.1729 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: 299-301 °C(lit.); 299-301°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.0% (calc. based on dry substance, NT); 95%; 97%
• Grade: purum
• Linear Formula: H2NC6H10CO2H

DETAILS

Sigma Aldrich - 404853

Packaging
1 g in glass bottle