2-[2-amino-4-(thiophen-2-yl)-1,3-thiazol-5-yl]acetic acid hydrobromide

• ChemBase ID: 232874
• Molecular Formular: C9H9BrN2O2S2
• Molecular Mass: 321.21396
• Monoisotopic Mass: 319.92888154
• SMILES: c1(c(sc(n1)N)CC(=O)O)c1sccc1.Br
• Canonical SMILES: OC(=O)Cc1sc(nc1c1cccs1)N.Br
• InChI: InChI=1S/C9H8N2O2S2.BrH/c10-9-11-8(5-2-1-3-14-5)6(15-9)4-7(12)13;/h1-3H,4H2,(H2,10,11)(H,12,13);1H
• InChIKey: JMEVEIZENHQCCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-4-(thiophen-2-yl)-1,3-thiazol-5-yl]acetic acid hydrobromide
• IUPAC Traditional name: [2-amino-4-(thiophen-2-yl)-1,3-thiazol-5-yl]acetic acid hydrobromide
• Synonyms: (2-amino-4-thien-2-yl-1,3-thiazol-5-yl)acetic acid hydrobromide

Database IDs

• MDL Number: MFCD08234359
• PubChem SID: 164288784
• PubChem CID: 42914880

CALCULATED PROPERTIES

• Acid pKa: 4.5953426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9419073
• LogD (pH = 7.4): -0.802011
• Log P: 1.7377256
• Molar Refractivity: 58.1859 cm^3
• Polarizability: 23.105892 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.195

Product Information

• Purity: 95%
• Salt Data: HBr