(1S,2S)-1-amino-2-(trifluoromethyl)cyclopropane-1-carboxylic acid hydrochloride

• ChemBase ID: 258223
• Molecular Formular: C5H7ClF3NO2
• Molecular Mass: 205.5627896
• Monoisotopic Mass: 205.01174081
• SMILES: [C@H]1([C@@](C1)(C(=O)O)N)C(F)(F)F.Cl
• Canonical SMILES: OC(=O)[C@]1(N)C[C@@H]1C(F)(F)F.Cl
• InChI: InChI=1S/C5H6F3NO2.ClH/c6-5(7,8)2-1-4(2,9)3(10)11;/h2H,1,9H2,(H,10,11);1H/t2-,4-;/m0./s1
• InChIKey: QGKTVRJMCFQMAX-QYEIVYHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1-amino-2-(trifluoromethyl)cyclopropane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: (1S,2S)-1-amino-2-(trifluoromethyl)cyclopropane-1-carboxylic acid hydrochloride
• Synonyms: (Z)-1-Amino-2-trifluoromethyl-cyclopropanecarboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD09971718
• PubChem SID: 164314133
• PubChem CID: 43423990

CALCULATED PROPERTIES

• Acid pKa: 1.3776137
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.478568
• LogD (pH = 7.4): -2.485974
• Log P: -2.4785595
• Molar Refractivity: 28.5069 cm^3
• Polarizability: 11.088289 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%