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

• ChemBase ID: 143887
• Molecular Formular: C7H13ClN2O
• Molecular Mass: 176.64392
• Monoisotopic Mass: 176.07164073
• SMILES: CC(C)c1cc(on1)CN.Cl
• Canonical SMILES: NCc1onc(c1)C(C)C.Cl
• InChI: InChI=1S/C7H12N2O.ClH/c1-5(2)7-3-6(4-8)10-9-7;/h3,5H,4,8H2,1-2H3;1H
• InChIKey: PRYWZYULEFRWJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(propan-2-yl)-1,2-oxazol-5-yl]methanamine hydrochloride
• IUPAC Traditional name: (3-isopropyl-1,2-oxazol-5-yl)methanamine hydrochloride
• Synonyms: 1-(3-Isopropylisoxazol-5-yl)methanamine hydrochloride; 3-ISOPROPYL-ISOXAZOL-5-YLMETHYLAMINE HCL

Database IDs

• CAS Number: 543713-30-0
• MDL Number: MFCD06739044
• PubChem SID: 162238104
• PubChem CID: 53398862

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4274963
• LogD (pH = 7.4): 0.2491784
• Log P: 0.7584531
• Molar Refractivity: 39.6438 cm^3
• Polarizability: 15.12168 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H13ClN2O

DETAILS

Sigma Aldrich - CBR00794

Other Notes
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Legal Information
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