7-chloropyrrolo[1,2-c]pyrimidine-3-carboxylic acid hydrochloride

• ChemBase ID: 68066
• Molecular Formular: C8H6Cl2N2O2
• Molecular Mass: 233.05144
• Monoisotopic Mass: 231.9806328
• SMILES: c1n2c(cc(n1)C(=O)O)ccc2Cl.Cl
• Canonical SMILES: OC(=O)c1ncn2c(c1)ccc2Cl.Cl
• InChI: InChI=1S/C8H5ClN2O2.ClH/c9-7-2-1-5-3-6(8(12)13)10-4-11(5)7;/h1-4H,(H,12,13);1H
• InChIKey: HHQISRTWMVKRGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloropyrrolo[1,2-c]pyrimidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 7-chloropyrrolo[1,2-c]pyrimidine-3-carboxylic acid hydrochloride
• Synonyms: 7-Chloropyrrolo[1,2-c]pyrimidine-3-carboxylic acid hydrochloride

Database IDs

• CAS Number: 588720-14-3
• MDL Number: MFCD13193734
• PubChem SID: 162033798
• PubChem CID: 53438169

CALCULATED PROPERTIES

• Acid pKa: 3.4808853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4112998
• LogD (pH = 7.4): -2.6524315
• Log P: 0.77389425
• Molar Refractivity: 48.0268 cm^3
• Polarizability: 18.249668 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%