3-chloro-7H-pyrrolo[2,3-c]pyridazine

• ChemBase ID: 288012
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: Clc1nnc2[nH]ccc2c1
• Canonical SMILES: Clc1cc2cc[nH]c2nn1
• InChI: InChI=1S/C6H4ClN3/c7-5-3-4-1-2-8-6(4)10-9-5/h1-3H,(H,8,10)
• InChIKey: ABZZOKSFQKTLHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-7H-pyrrolo[2,3-c]pyridazine
• IUPAC Traditional name: 3-chloro-7H-pyrrolo[2,3-c]pyridazine
• Synonyms: 3-Chloro-7H-pyrrolo[2,3-c]pyridazine

Database IDs

• CAS Number: 1207625-18-0
• PubChem SID: 180673543
• PubChem CID: 56924376

CALCULATED PROPERTIES

• Acid pKa: 14.066708
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0662448
• LogD (pH = 7.4): 1.0662491
• Log P: 1.0662494
• Molar Refractivity: 40.6696 cm^3
• Polarizability: 15.045778 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%