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

• ChemBase ID: 267089
• Molecular Formular: C10H14ClN3O
• Molecular Mass: 227.69066
• Monoisotopic Mass: 227.08253976
• SMILES: c1(C(=O)N2CCCNCC2)cc(c[nH]1)Cl
• Canonical SMILES: Clc1c[nH]c(c1)C(=O)N1CCNCCC1
• InChI: InChI=1S/C10H14ClN3O/c11-8-6-9(13-7-8)10(15)14-4-1-2-12-3-5-14/h6-7,12-13H,1-5H2
• InChIKey: UWGRLVKDVVGDFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11167908
• PubChem SID: 164322999
• PubChem CID: 28740889

CALCULATED PROPERTIES

• Acid pKa: 12.123828
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.479688
• LogD (pH = 7.4): -0.84679794
• Log P: 0.39919955
• Molar Refractivity: 59.9917 cm^3
• Polarizability: 22.794806 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 0.457

Product Information

• Purity: 95%