2-(1H-pyrrol-1-yl)pentanoic acid

• ChemBase ID: 57582
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: n1(cccc1)C(CCC)C(=O)O
• Canonical SMILES: CCCC(n1cccc1)C(=O)O
• InChI: InChI=1S/C9H13NO2/c1-2-5-8(9(11)12)10-6-3-4-7-10/h3-4,6-8H,2,5H2,1H3,(H,11,12)
• InChIKey: BZLPDTIGSUYXES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrrol-1-yl)pentanoic acid
• IUPAC Traditional name: 2-(pyrrol-1-yl)pentanoic acid
• Synonyms: 2-(1H-Pyrrol-1-yl)pentanoic acid

Database IDs

• CAS Number: 70901-15-4
• MDL Number: MFCD12096890
• PubChem SID: 162062345
• PubChem CID: 11412593

CALCULATED PROPERTIES

• Acid pKa: 4.56464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3087059
• LogD (pH = 7.4): -0.46535397
• Log P: 2.2906446
• Molar Refractivity: 45.417 cm^3
• Polarizability: 17.759142 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false