2-propyl-1,3-benzoxazol-6-amine

• ChemBase ID: 41249
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: n1c(oc2c1ccc(c2)N)CCC
• Canonical SMILES: CCCc1nc2c(o1)cc(cc2)N
• InChI: InChI=1S/C10H12N2O/c1-2-3-10-12-8-5-4-7(11)6-9(8)13-10/h4-6H,2-3,11H2,1H3
• InChIKey: MGJVXCVORIBARV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-1,3-benzoxazol-6-amine
• IUPAC Traditional name: 2-propyl-1,3-benzoxazol-6-amine
• Synonyms: 2-Propyl-1,3-benzoxazol-6-amine

Database IDs

• CAS Number: 875851-66-4
• MDL Number: MFCD06200963
• PubChem SID: 162046012
• PubChem CID: 2763872

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7585173
• LogD (pH = 7.4): 1.7591013
• Log P: 1.7591087
• Molar Refractivity: 51.0921 cm^3
• Polarizability: 20.411545 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85 °C; 83-85°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%