6-amino-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 17975
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: N1(c2c(OCC1=O)ccc(c2)N)C
• Canonical SMILES: CN1C(=O)COc2c1cc(N)cc2
• InChI: InChI=1S/C9H10N2O2/c1-11-7-4-6(10)2-3-8(7)13-5-9(11)12/h2-4H,5,10H2,1H3
• InChIKey: QXLKSGOSLHFMIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-amino-4-methyl-2H-1,4-benzoxazin-3-one
• Synonyms: 6-Amino-4-methyl-2H-1,4-benzoxazin-3(4H)-one; 6-Amino-4-methyl-2H-1,4-benzoxazin-3(4H)-one; 6-amino-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one; 6-amino-4-methyl-2H-benzo[b][1,4]oxazin-3(4H)-one; 6-Amino-3,4-dihydro-4-methyl-3-oxo-2H-1,4-benzoxazine

Database IDs

• CAS Number: 103361-43-9
• MDL Number: MFCD01834021
• PubChem SID: 160981282
• PubChem CID: 2764463

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25533828
• LogD (pH = 7.4): -0.2108441
• Log P: -0.21024595
• Molar Refractivity: 48.6414 cm^3
• Polarizability: 18.154814 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 150 °C
• Hydrophobicity(logP): -0.016

Safety Information

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

Product Information

• Purity: > 95%; 95%
• Empirical Formula (Hill Notation): C9H10N2O2

DETAILS

Sigma Aldrich - CBR00203

Other Notes
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Legal Information
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