(3S,4S)-4-propylpyrrolidine-3-carboxylic acid hydrochloride

• ChemBase ID: 297941
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: CCC[C@@H]1CNC[C@H]1C(=O)O.Cl
• Canonical SMILES: CCC[C@@H]1CNC[C@H]1C(=O)O.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-2-3-6-4-9-5-7(6)8(10)11;/h6-7,9H,2-5H2,1H3,(H,10,11);1H/t6-,7-;/m1./s1
• InChIKey: UXSLORARPCRVTG-ZJLYAJKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-propylpyrrolidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: (3S,4S)-4-propylpyrrolidine-3-carboxylic acid hydrochloride
• Synonyms: (±)-trans-4-Isopropylpyrrolidine-3-carboxylic acid hydrochloride; (+/-)-反式-4-异丙基吡咯烷-3-羧酸盐酸盐

Database IDs

• MDL Number: MFCD06659329
• PubChem SID: 180683472
• PubChem CID: 73995289

CALCULATED PROPERTIES

• Acid pKa: 3.9212034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6351559
• LogD (pH = 7.4): -1.6259536
• Log P: -1.6260018
• Molar Refractivity: 41.9939 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%