2-[2-amino-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-5-yl]acetic acid

• ChemBase ID: 118750
• Molecular Formular: C15H16N2O2S
• Molecular Mass: 288.36474
• Monoisotopic Mass: 288.09324876
• SMILES: c1(c(nc(s1)N)c1cc2c(cc1)CCCC2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1sc(nc1c1ccc2c(c1)CCCC2)N
• InChI: InChI=1S/C15H16N2O2S/c16-15-17-14(12(20-15)8-13(18)19)11-6-5-9-3-1-2-4-10(9)7-11/h5-7H,1-4,8H2,(H2,16,17)(H,18,19)
• InChIKey: YOTUOMHHKDBYCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-5-yl]acetic acid
• IUPAC Traditional name: [2-amino-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-5-yl]acetic acid
• Synonyms: [2-Amino-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-5-yl]acetic acid

Database IDs

• MDL Number: MFCD08052630
• PubChem SID: 162098521
• PubChem CID: 16462824

CALCULATED PROPERTIES

• Acid pKa: 4.9040422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9457552
• LogD (pH = 7.4): 1.191062
• Log P: 3.4481342
• Molar Refractivity: 78.7782 cm^3
• Polarizability: 30.851439 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.305

Product Information

• Purity: 95+%