1-(1H-pyrrole-2-carbonyl)-1,4-diazepane

• ChemBase ID: 267984
• Molecular Formular: C10H15N3O
• Molecular Mass: 193.2456
• Monoisotopic Mass: 193.12151212
• SMILES: C(=O)(c1[nH]ccc1)N1CCCNCC1
• Canonical SMILES: O=C(c1[nH]ccc1)N1CCNCCC1
• InChI: InChI=1S/C10H15N3O/c14-10(9-3-1-5-12-9)13-7-2-4-11-6-8-13/h1,3,5,11-12H,2,4,6-8H2
• InChIKey: HETUQNASEOSQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrrole-2-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(1H-pyrrole-2-carbonyl)-1,4-diazepane
• Synonyms: 1-[(1H-pyrrol-2-yl)carbonyl]-1,4-diazepane

Database IDs

• MDL Number: MFCD11167906
• PubChem SID: 164323894
• PubChem CID: 28740884

CALCULATED PROPERTIES

• Acid pKa: 13.75895
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0837326
• LogD (pH = 7.4): -1.4508349
• Log P: -0.20484515
• Molar Refractivity: 55.1869 cm^3
• Polarizability: 20.88065 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): -0.358

Product Information

• Purity: 95%