(2S,4R)-4-(prop-2-yn-1-yl)pyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 297966
• Molecular Formular: C8H12ClNO2
• Molecular Mass: 189.63938
• Monoisotopic Mass: 189.05565631
• SMILES: C#CC[C@@H]1C[C@H](NC1)C(=O)O.Cl
• Canonical SMILES: C#CC[C@H]1CN[C@@H](C1)C(=O)O.Cl
• InChI: InChI=1S/C8H11NO2.ClH/c1-2-3-6-4-7(8(10)11)9-5-6;/h1,6-7,9H,3-5H2,(H,10,11);1H/t6-,7+;/m1./s1
• InChIKey: WSLSABJECSWKCW-HHQFNNIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(prop-2-yn-1-yl)pyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (2S,4R)-4-(prop-2-yn-1-yl)pyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: trans-4-(2-Propynyl)-L-proline hydrochloride; 反式-4-(2-丙基)-L-脯氨酸盐酸盐

Database IDs

• MDL Number: MFCD16658819
• PubChem SID: 180683497
• PubChem CID: 2762089

CALCULATED PROPERTIES

• Acid pKa: 1.8471158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1217473
• LogD (pH = 7.4): -2.1217043
• Log P: -2.1216838
• Molar Refractivity: 40.1995 cm^3
• Polarizability: 15.697938 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%