(2-phenyl-1,3-oxazol-4-yl)methanamine hydrochloride

• ChemBase ID: 143816
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: c1ccc(cc1)c1nc(co1)CN.Cl
• Canonical SMILES: NCc1coc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C10H10N2O.ClH/c11-6-9-7-13-10(12-9)8-4-2-1-3-5-8;/h1-5,7H,6,11H2;1H
• InChIKey: RWLTYFKPYDABFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenyl-1,3-oxazol-4-yl)methanamine hydrochloride
• IUPAC Traditional name: (2-phenyl-1,3-oxazol-4-yl)methanamine hydrochloride
• Synonyms: 1-(2-Phenyl-1,3-oxazol-4-yl)methanamine hydrochloride; (2-phenyl-1,3-oxazol-4-yl)methanamine hydrochloride; 4-(aminomethyl)-2-phenyloxazole hydrochloride; (2-phenyloxazol-4-yl)methanamine hydrochloride

Database IDs

• CAS Number: 33105-95-2
• MDL Number: MFCD11046381
• PubChem SID: 162238033
• PubChem CID: 47000729

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3193161
• LogD (pH = 7.4): 0.3681673
• Log P: 1.1471478
• Molar Refractivity: 59.8202 cm^3
• Polarizability: 19.957602 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 0.871

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C10H11ClN2O

DETAILS

Sigma Aldrich - CBR00842

Other Notes
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Legal Information
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