(1R,7S)-4-hydroxy-10-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

• ChemBase ID: 124693
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: C12C(C(=O)N(C1=O)O)[C@H]1O[C@@H]2C=C1
• Canonical SMILES: ON1C(=O)C2C(C1=O)[C@@H]1O[C@H]2C=C1
• InChI: InChI=1S/C8H7NO4/c10-7-5-3-1-2-4(13-3)6(5)8(11)9(7)12/h1-6,12H/t3-,4+,5?,6?
• InChIKey: PPVGNPSAUJFBJY-LAXKNYFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-4-hydroxy-10-oxa-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• IUPAC Traditional name: (1R,7S)-4-hydroxy-10-oxa-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• Synonyms: exo-N-Hydroxy-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboximide; (4R,7S)-2-hydroxy-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione; 外-N-羟基-7-氧杂二环[2.2.1]庚-5-烯-2,3-二甲酰亚胺

Database IDs

• CAS Number: 5596-17-8
• MDL Number: MFCD00180244
• PubChem SID: 24860655; 162219046
• PubChem CID: 11204266

CALCULATED PROPERTIES

• Acid pKa: 7.162149
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84460783
• LogD (pH = 7.4): -1.2681882
• Log P: -0.8352946
• Molar Refractivity: 40.9243 cm^3
• Polarizability: 15.814523 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H7NO4

DETAILS

Sigma Aldrich - 339636

Packaging
10, 50 g in glass bottle