1-(1H-pyrrol-3-yl)ethan-1-amine

• ChemBase ID: 246604
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: c1(c[nH]cc1)C(N)C
• Canonical SMILES: CC(c1c[nH]cc1)N
• InChI: InChI=1S/C6H10N2/c1-5(7)6-2-3-8-4-6/h2-5,8H,7H2,1H3
• InChIKey: RFBQAWJJJXBCSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrrol-3-yl)ethan-1-amine
• IUPAC Traditional name: 1-(1H-pyrrol-3-yl)ethanamine
• Synonyms: 1-(1H-pyrrol-3-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD21797197
• PubChem SID: 164302514
• PubChem CID: 58629066

CALCULATED PROPERTIES

• Acid pKa: 17.48128
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.413902
• LogD (pH = 7.4): -1.7016388
• Log P: 0.5954734
• Molar Refractivity: 33.709 cm^3
• Polarizability: 13.252547 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0090

Product Information

• Purity: 95%