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

• ChemBase ID: 150399
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: c1ccc2c(c1)N(C(=O)CO2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C11H11NO4/c13-10-7-16-9-4-2-1-3-8(9)12(10)6-5-11(14)15/h1-4H,5-7H2,(H,14,15)
• InChIKey: BHULHAHXIGPYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(3-oxo-2H-1,4-benzoxazin-4-yl)propanoic acid
• Synonyms: 3-(2H-1,4-Benzoxazin-3-(4H)-one-4-yl)-propionic acid; 2,3-Dihydro-3-oxo-4H-1,4-benzoxazine-4-propionic acid; 3-(2H-1,4-苯并噁嗪-3-(4H)-酮-4-基)-丙酸; 2,3-二氢-3-羰基-4H-1,4-苯并噁嗪-4-丙酸

Database IDs

• CAS Number: 23866-15-1
• MDL Number: MFCD03094040
• PubChem SID: 24878942; 162244560
• PubChem CID: 3321885

CALCULATED PROPERTIES

• Acid pKa: 3.8532221
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3171353
• LogD (pH = 7.4): -2.9034538
• Log P: 0.33367604
• Molar Refractivity: 54.725 cm^3
• Polarizability: 21.268312 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-166 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H11NO4

DETAILS

Sigma Aldrich - 548898

Packaging
1 g in glass bottle