methyl 4-(1H-pyrrol-1-yl)butanoate

• ChemBase ID: 241120
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: n1(cccc1)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCn1cccc1
• InChI: InChI=1S/C9H13NO2/c1-12-9(11)5-4-8-10-6-2-3-7-10/h2-3,6-7H,4-5,8H2,1H3
• InChIKey: XXCAXYPWMFRHRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(1H-pyrrol-1-yl)butanoate
• IUPAC Traditional name: methyl 4-(pyrrol-1-yl)butanoate
• Synonyms: methyl 4-(1H-pyrrol-1-yl)butanoate

Database IDs

• MDL Number: MFCD22741182
• PubChem SID: 164297030
• PubChem CID: 11275223

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4263573
• LogD (pH = 7.4): 1.4263573
• Log P: 1.4263573
• Molar Refractivity: 46.0216 cm^3
• Polarizability: 18.00981 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.612

Product Information

• Purity: 95%