(1R,2S)-2-amino-2-methylcyclopentane-1-carboxylic acid hydrochloride

• ChemBase ID: 142924
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C[C@@]1(CCC[C@H]1C(=O)O)N.Cl
• Canonical SMILES: OC(=O)[C@@H]1CCC[C@]1(C)N.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-7(8)4-2-3-5(7)6(9)10;/h5H,2-4,8H2,1H3,(H,9,10);1H/t5-,7-;/m0./s1
• InChIKey: VUBCCMLFYBOWSD-KQBMADMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-amino-2-methylcyclopentane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: (1R,2S)-2-amino-2-methylcyclopentane-1-carboxylic acid hydrochloride
• Synonyms: cis-2-Amino-2-methylcyclopentanecarboxylic acid hydrochloride; 顺-2-氨基-2-甲基环戊烷羧酸 盐酸盐

Database IDs

• CAS Number: 156292-34-1
• MDL Number: MFCD05863639
• PubChem SID: 24864799; 162237150
• PubChem CID: 45262179

CALCULATED PROPERTIES

• Acid pKa: 4.147444
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8896917
• LogD (pH = 7.4): -1.8744344
• Log P: -1.8746462
• Molar Refractivity: 37.0561 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (CHN)
• Empirical Formula (Hill Notation): C7H13NO2 · HCl

DETAILS

Sigma Aldrich - 39927

Packaging
500 mg in poly bottle