3-(1H-pyrrol-1-yl)propanoic acid

• ChemBase ID: 17774
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: n1(CCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CCn1cccc1
• InChI: InChI=1S/C7H9NO2/c9-7(10)3-6-8-4-1-2-5-8/h1-2,4-5H,3,6H2,(H,9,10)
• InChIKey: RZJWSGHNRLPGHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrrol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(pyrrol-1-yl)propanoic acid
• Synonyms: 3-Pyrrol-1-yl-propionic acid; 3-(1H-pyrrol-1-yl)propanoic acid; 1H-Pyrrole-1-propanoic acid; 3-Pyrrolyl-1-yl-propionic acid; N-(2-Carboxyethyl)pyrrole; N-Pyrrolylpropanoic acid; 1H-Pyrrole-1-propionic acid; 1H-吡咯-1-丙酸; 3-吡咯基-1-基-丙酸; N-(2-羧乙基)吡咯; N-吡咯基丙酸; 吡咯-1-丙酸

Database IDs

• CAS Number: 89059-06-3
• MDL Number: MFCD03844729
• PubChem SID: 160981081
• PubChem CID: 297621

CALCULATED PROPERTIES

• Acid pKa: 4.7446938
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1669407
• LogD (pH = 7.4): -1.6100001
• Log P: 0.99180204
• Molar Refractivity: 36.4975 cm^3
• Polarizability: 14.09166 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-64 °C; 62 - 64°C
• Hydrophobicity(logP): 0.823

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H9NO2

DETAILS

Sigma Aldrich - 687545

Packaging
1 g in glass bottle