(1R,2S)-2-aminocyclopentane-1-carboxylic acid hydrochloride

• ChemBase ID: 141736
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: C1C[C@H]([C@H](C1)N)C(=O)O.Cl
• Canonical SMILES: N[C@H]1CCC[C@H]1C(=O)O.Cl
• InChI: InChI=1S/C6H11NO2.ClH/c7-5-3-1-2-4(5)6(8)9;/h4-5H,1-3,7H2,(H,8,9);1H/t4-,5+;/m1./s1
• InChIKey: LVBDVNLIEHCCTP-JBUOLDKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-aminocyclopentane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: (1R,2S)-2-aminocyclopentane-1-carboxylic acid hydrochloride
• Synonyms: cis-β-Cycloleucine hydrochloride; cis-2-Amino-1-cyclopentanecarboxylic acid hydrochloride; 顺式-β-环亮氨酸 盐酸盐; 顺式-2-氨基-1-环戊烷羧酸 盐酸盐

Database IDs

• CAS Number: 18414-30-7
• MDL Number: MFCD05863555
• PubChem SID: 162235970; 24858257
• PubChem CID: 2733976

CALCULATED PROPERTIES

• Acid pKa: 4.0617466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1675172
• LogD (pH = 7.4): -2.155075
• Log P: -2.155163
• Molar Refractivity: 32.4179 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥95.0% (AT)
• Empirical Formula (Hill Notation): C6H11NO2 · HCl

DETAILS

Sigma Aldrich - 30249

Packaging
1 g in poly tube