2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid

• ChemBase ID: 50890
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: N1C(=O)C(Oc2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CC1Oc2ccccc2NC1=O
• InChI: InChI=1S/C10H9NO4/c12-9(13)5-8-10(14)11-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H,11,14)(H,12,13)
• InChIKey: GBWCBWJRILQTBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
• IUPAC Traditional name: (3-oxo-2,4-dihydro-1,4-benzoxazin-2-yl)acetic acid
• Synonyms: 2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)acetic acid; (3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid; (3-Oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl)-acetic acid; 3,4-Dihydro-3-oxo-2H-(1,4)-benzoxazin-2-yl-acetic acid; 3,4-二氢-3-氧代-2H-(1,4)-苯并噁嗪-2-基-乙酸

Database IDs

• CAS Number: 106660-11-1
• MDL Number: MFCD00574012
• PubChem SID: 24882336; 162055653
• PubChem CID: 2783999

CALCULATED PROPERTIES

• Acid pKa: 3.7212653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0966955
• LogD (pH = 7.4): -2.6152437
• Log P: 0.6815663
• Molar Refractivity: 51.3544 cm^3
• Polarizability: 19.44539 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-181 °C(lit.)
• Hydrophobicity(logP): 0.464

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-43
• Safety Statements: 36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C10H9NO4

DETAILS

Sigma Aldrich - 630713

Packaging
5 g in glass bottle