2-amino-3-(1H-pyrrol-2-yl)propanoic acid

• ChemBase ID: 293705
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: O=C(O)C(N)Cc1ccc[nH]1
• Canonical SMILES: OC(=O)C(Cc1ccc[nH]1)N
• InChI: InChI=1S/C7H10N2O2/c8-6(7(10)11)4-5-2-1-3-9-5/h1-3,6,9H,4,8H2,(H,10,11)
• InChIKey: REBWUCRWJNKVLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(1H-pyrrol-2-yl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(1H-pyrrol-2-yl)propanoic acid
• Synonyms: 2-Amino-3-(1H-pyrrol-2-yl)propanoic acid

Database IDs

• CAS Number: 3078-36-2
• MDL Number: MFCD09841939
• PubChem SID: 180679236
• PubChem CID: 17817718

CALCULATED PROPERTIES

• Acid pKa: 2.4817846
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.4135
• LogD (pH = 7.4): -2.4161313
• Log P: -2.413346
• Molar Refractivity: 39.863 cm^3
• Polarizability: 15.620431 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%