2-N,2-N-dimethyl-1,3-benzoxazole-2,5-diamine

• ChemBase ID: 239267
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: c1(nc2c(o1)ccc(c2)N)N(C)C
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)N(C)C
• InChI: InChI=1S/C9H11N3O/c1-12(2)9-11-7-5-6(10)3-4-8(7)13-9/h3-5H,10H2,1-2H3
• InChIKey: DHRXSWCLVPXPSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N,2-N-dimethyl-1,3-benzoxazole-2,5-diamine
• IUPAC Traditional name: 2-N,2-N-dimethyl-1,3-benzoxazole-2,5-diamine
• Synonyms: 2-N,2-N-dimethyl-1,3-benzoxazole-2,5-diamine

Database IDs

• MDL Number: MFCD11890918
• PubChem SID: 164295177
• PubChem CID: 39203405

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2822535
• LogD (pH = 7.4): 1.283221
• Log P: 1.2832333
• Molar Refractivity: 51.3254 cm^3
• Polarizability: 19.772203 Å^3
• Polar Surface Area: 55.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.577

Product Information

• Purity: 95%