(3-propyl-1,2-oxazol-5-yl)methanamine hydrochloride

• ChemBase ID: 30908
• Molecular Formular: C7H13ClN2O
• Molecular Mass: 176.64392
• Monoisotopic Mass: 176.07164073
• SMILES: n1oc(cc1CCC)CN.Cl
• Canonical SMILES: CCCc1noc(c1)CN.Cl
• InChI: InChI=1S/C7H12N2O.ClH/c1-2-3-6-4-7(5-8)10-9-6;/h4H,2-3,5,8H2,1H3;1H
• InChIKey: REFODIGHPMZEFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-propyl-1,2-oxazol-5-yl)methanamine hydrochloride
• IUPAC Traditional name: (3-propyl-1,2-oxazol-5-yl)methanamine hydrochloride
• Synonyms: 1-(3-Propylisoxazol-5-yl)methanamine hydrochloride; C-(3-Propyl-isoxazol-5-yl)-methylamine hydrochloride

Database IDs

• MDL Number: MFCD11506533
• PubChem SID: 160994215
• PubChem CID: 46736471

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5280616
• LogD (pH = 7.4): 0.149024
• Log P: 0.66003543
• Molar Refractivity: 39.6703 cm^3
• Polarizability: 15.121987 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H13ClN2O

DETAILS

Sigma Aldrich - CBR00832

Other Notes
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Legal Information
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