[2-(cyclopentylamino)-1,3-thiazol-4-yl]boronic acid

• ChemBase ID: 804916
• Molecular Formular: C8H13BN2O2S
• Molecular Mass: 212.07702
• Monoisotopic Mass: 212.07907907
• SMILES: B(O)(O)c1nc(sc1)NC1CCCC1
• Canonical SMILES: OB(c1csc(n1)NC1CCCC1)O
• InChI: InChI=1S/C8H13BN2O2S/c12-9(13)7-5-14-8(11-7)10-6-3-1-2-4-6/h5-6,12-13H,1-4H2,(H,10,11)
• InChIKey: PEUUUBSTTWPKBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(cyclopentylamino)-1,3-thiazol-4-yl]boronic acid
• IUPAC Traditional name: 2-(cyclopentylamino)-1,3-thiazol-4-ylboronic acid
• Synonyms: 2-(CYCLOPENTYLAMINO)THIAZOLE-4-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.7317004
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3573031
• LogD (pH = 7.4): 2.1952019
• Log P: 2.3609
• Molar Refractivity: 52.2057 cm^3
• Polarizability: 20.98519 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%