(1R,2R)-1-amino-1-(1,3-thiazol-2-yl)propan-2-ol

• ChemBase ID: 3376
• Molecular Formular: C6H10N2OS
• Molecular Mass: 158.2214
• Monoisotopic Mass: 158.05138395
• SMILES: C[C@@H](O)[C@@H](N)c1nccs1
• Canonical SMILES: C[C@H]([C@H](c1nccs1)N)O
• InChI: InChI=1S/C6H10N2OS/c1-4(9)5(7)6-8-2-3-10-6/h2-5,9H,7H2,1H3/t4-,5-/m1/s1
• InChIKey: QWDNYLFSFTUIKH-RFZPGFLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-1-amino-1-(1,3-thiazol-2-yl)propan-2-ol
• IUPAC Traditional name: (1R,2R)-1-amino-1-(1,3-thiazol-2-yl)propan-2-ol
• Synonyms: (1s,2s)-1-Amino-1-(1,3-Thiazol-2-Yl)Propan-2-Ol

Database IDs

• PubChem SID: 160966817; 46505336
• PubChem CID: 46936770

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.54451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3451445
• LogD (pH = 7.4): -0.68460935
• Log P: -0.23059721
• Molar Refractivity: 39.5232 cm^3
• Polarizability: 15.805508 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.28
• LOG S: -1.45
• Solubility (Water): 5.67e+00 g/l

DETAILS

DrugBank - DB03724

Drug information: experimental