2-{1H,5H,6H,7H-imidazo[1,2-a]pyrimidin-3-yl}acetic acid hydrochloride

• ChemBase ID: 143656
• Molecular Formular: C8H12ClN3O2
• Molecular Mass: 217.65278
• Monoisotopic Mass: 217.06180432
• SMILES: C1CN=c2n(C1)c(c[nH]2)CC(=O)O.Cl
• Canonical SMILES: OC(=O)Cc1c[nH]c2=NCCCn12.Cl
• InChI: InChI=1S/C8H11N3O2.ClH/c12-7(13)4-6-5-10-8-9-2-1-3-11(6)8;/h5H,1-4H2,(H,9,10)(H,12,13);1H
• InChIKey: LNDUKFKVLWSXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1H,5H,6H,7H-imidazo[1,2-a]pyrimidin-3-yl}acetic acid hydrochloride
• IUPAC Traditional name: 1H,5H,6H,7H-imidazo[1,2-a]pyrimidin-3-ylacetic acid hydrochloride
• Synonyms: 6,7-Dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetic acid hydrochloride

Database IDs

• MDL Number: MFCD13186047
• PubChem SID: 162237873
• PubChem CID: 71311027

CALCULATED PROPERTIES

• Acid pKa: 3.8148868
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6267498
• LogD (pH = 7.4): -2.619547
• Log P: -2.6196609
• Molar Refractivity: 47.344 cm^3
• Polarizability: 17.357004 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H11ClN2O2S

DETAILS

Sigma Aldrich - CBR00750

Other Notes
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Legal Information
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