1-chloro-5,6,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine hydrochloride

• ChemBase ID: 253167
• Molecular Formular: C9H11Cl2N3
• Molecular Mass: 232.10974
• Monoisotopic Mass: 231.03300273
• SMILES: c12c(c(n(c1C)C)C)cnnc2Cl.Cl
• Canonical SMILES: Cn1c(C)c2c(c1C)c(Cl)nnc2.Cl
• InChI: InChI=1S/C9H10ClN3.ClH/c1-5-7-4-11-12-9(10)8(7)6(2)13(5)3;/h4H,1-3H3;1H
• InChIKey: SSJAZRJBDZCETI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-5,6,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine hydrochloride
• IUPAC Traditional name: 1-chloro-5,6,7-trimethylpyrrolo[3,4-d]pyridazine hydrochloride
• Synonyms: 1-chloro-5,6,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine hydrochloride

Database IDs

• CAS Number: 96441-91-7
• MDL Number: MFCD09054655
• PubChem SID: 164309077
• PubChem CID: 13257546

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2921767
• LogD (pH = 7.4): 1.2921847
• Log P: 1.2921848
• Molar Refractivity: 56.0356 cm^3
• Polarizability: 21.003754 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.591

Product Information

• Purity: 95%
• Salt Data: HCl