4-(pyrrolidin-1-yl)pentanoic acid

• ChemBase ID: 18866
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(C(CCC(=O)O)C)CCCC1
• Canonical SMILES: CC(N1CCCC1)CCC(=O)O
• InChI: InChI=1S/C9H17NO2/c1-8(4-5-9(11)12)10-6-2-3-7-10/h8H,2-7H2,1H3,(H,11,12)
• InChIKey: OBVUMCJLQKMUKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)pentanoic acid
• IUPAC Traditional name: 4-(pyrrolidin-1-yl)pentanoic acid
• Synonyms: 4-(1-pyrrolidinyl)pentanoic acid; 4-Pyrrolidin-1-yl-pentanoic acid

Database IDs

• CAS Number: 889940-05-0
• MDL Number: MFCD08445807
• PubChem SID: 160982173
• PubChem CID: 18524006

CALCULATED PROPERTIES

• Acid pKa: 4.442206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7442572
• LogD (pH = 7.4): -1.7149904
• Log P: -1.7153543
• Molar Refractivity: 47.4869 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false