1H-pyrrol-1-amine

• ChemBase ID: 285160
• Molecular Formular: C4H6N2
• Molecular Mass: 82.10384
• Monoisotopic Mass: 82.0530982
• SMILES: n1(cccc1)N
• Canonical SMILES: Nn1cccc1
• InChI: InChI=1S/C4H6N2/c5-6-3-1-2-4-6/h1-4H,5H2
• InChIKey: YNZAFFFENDLJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrol-1-amine
• IUPAC Traditional name: pyrrol-1-amine
• Synonyms: 1H-pyrrol-1-amine

Database IDs

• CAS Number: 765-39-9
• MDL Number: MFCD00059931
• PubChem SID: 180670691
• PubChem CID: 136589

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.08732699
• LogD (pH = 7.4): 0.08752835
• Log P: 0.08753092
• Molar Refractivity: 26.7116 cm^3
• Polarizability: 9.15969 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.728

Product Information

• Purity: 95%; 95+%; 97%