[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methanamine

• ChemBase ID: 92479
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: s1c(ccc1)c1cc(no1)CN
• Canonical SMILES: NCc1noc(c1)c1cccs1
• InChI: InChI=1S/C8H8N2OS/c9-5-6-4-7(11-10-6)8-2-1-3-12-8/h1-4H,5,9H2
• InChIKey: WAGYUEANXMJIGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(thiophen-2-yl)-1,2-oxazol-3-yl]methanamine
• IUPAC Traditional name: [5-(thiophen-2-yl)-1,2-oxazol-3-yl]methanamine
• Synonyms: (5-thien-2-ylisoxazol-3-yl)methylamine; (5-Thien-2-ylisoxazol-3-yl)methylamine 95%; {[5-(2-Thienyl)isoxazol-3-yl]methyl}amine hydrochloride

Database IDs

• CAS Number: 852180-45-1
• MDL Number: MFCD08271879; MFCD18483360
• PubChem SID: 162079177
• PubChem CID: 23006270

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.554974
• LogD (pH = 7.4): 0.13526222
• Log P: 0.8894061
• Molar Refractivity: 47.3548 cm^3
• Polarizability: 19.298504 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Partition Coefficient: 0.771

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl