2-[1-(propan-2-yl)pyrrolidin-2-yl]acetic acid hydrochloride

• ChemBase ID: 241519
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: N1(C(CC(=O)O)CCC1)C(C)C.Cl
• Canonical SMILES: OC(=O)CC1CCCN1C(C)C.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-7(2)10-5-3-4-8(10)6-9(11)12;/h7-8H,3-6H2,1-2H3,(H,11,12);1H
• InChIKey: MQMSWWIEYWNMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(propan-2-yl)pyrrolidin-2-yl]acetic acid hydrochloride
• IUPAC Traditional name: (1-isopropylpyrrolidin-2-yl)acetic acid hydrochloride
• Synonyms: 2-[1-(propan-2-yl)pyrrolidin-2-yl]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD22421895
• PubChem SID: 164297429
• PubChem CID: 71756806

CALCULATED PROPERTIES

• Acid pKa: 3.9735632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5970726
• LogD (pH = 7.4): -1.5868589
• Log P: -1.5869411
• Molar Refractivity: 47.1507 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): -0.756

Product Information

• Purity: 95%