4-(phenoxymethyl)-1,3-thiazol-2-amine

• ChemBase ID: 113895
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: n1c(scc1COc1ccccc1)N
• Canonical SMILES: Nc1scc(n1)COc1ccccc1
• InChI: InChI=1S/C10H10N2OS/c11-10-12-8(7-14-10)6-13-9-4-2-1-3-5-9/h1-5,7H,6H2,(H2,11,12)
• InChIKey: OAQVZJWKWGNLRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(phenoxymethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(phenoxymethyl)-1,3-thiazol-2-amine
• Synonyms: 4-(Phenoxymethyl)-1,3-thiazol-2-amine; 4-Phenoxymethyl-thiazol-2-ylamine; 4-(Phenoxymethyl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 94830-63-4
• MDL Number: MFCD02709714
• PubChem SID: 162099347
• PubChem CID: 2050028

CALCULATED PROPERTIES

• Acid pKa: 16.621346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1184988
• LogD (pH = 7.4): 2.135416
• Log P: 2.1356363
• Molar Refractivity: 55.9937 cm^3
• Polarizability: 21.350273 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.872
• Hydrophobicity(logP): 1.916

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C10H10N2OS

DETAILS

Sigma Aldrich - CBR00519

Other Notes
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