O-(o-Aminophenoxy)benzoic acid lactam

HCID 72374

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Basic information

CAS: 3158-85-8
Standard SMILES: O=C1Nc2ccccc2Oc2ccccc21
InChIKey: OXMPDOZBQGHTGH-UHFFFAOYSA-N
Molecular formula: C13H9NO2
Average molar mass: 211.22 g/mol
Monoisotopic mass: 211.06332853

Names & identifiers

Preferred name: O-(o-Aminophenoxy)benzoic acid lactam
IUPAC: 5H-benzo[b][1,4]benzoxazepin-6-one
English name: 10,11-Dihydrodibenz[b,f][1,4]oxazepin-11-one
Molecular formula: C13H9NO2
Molecular weight: 211.22

Names & synonyms

3158-85-8Dibenz[b,f][1,4]oxazepin-11(10H)-oneDibenz(b,f)(1,4)oxazepin-11(10H)-oneO-(o-Aminophenoxy)benzoic acid lactamEINECS 221-601-611B50BX482NSC 140824NSC-140824DTXSID30185470BENZOIC ACID, 2-(2-AMINOPHENOXY)-, LACTAMRefChem:855170DTXCID40107961

Show more names

Amoxapine Impurity 8Amoxapine Impurity 105H-benzo[b][1,5]benzoxazepin-6-one10H-DIBENZO[B,F][1,4]OXAZEPIN-11-ONE10,11-Dihydrodibenzo[b,f][1,4]oxazepine-11-one

221-601-6Dibenzo[b,f][1,4]oxazepin-11(10H)-one10,11-Dihydrodibenz[b,f][1,4]oxazepin-11-one5H-benzo[b][1,4]benzoxazepin-6-oneMFCD00005074NSC140824SCHEMBL380110MLS002920521

Database identifiers

CAS: 3158-85-8
PubChem CID: 72374
DTXSID: DTXSID30185470
ChEMBL: CHEMBL55444
UNII: 11B50BX482
EC Number: 221-601-6
Nikkaji: J217.313A

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 16
Formal charge: 0
Complexity: 279

Physicochemical properties

Melting point: 211 · 211-213 °C(lit.)
Boiling point: 277.4 · 277.4±10.0 °C(Predicted)
Density: 1.261 · 1.261±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 12.73 · 12.73±0.20(Predicted)
color: Light Beige
InChI: 1S/C13H9NO2/c15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15)
InChIKey: OXMPDOZBQGHTGH-UHFFFAOYSA-N
SMILES: O=C1Nc2ccccc2Oc3ccccc13
FDA UNII: 11 B50BX482 · 11B50BX482
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 68 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesDibenzo[b,f][1,4]oxazepin-11(10H)-one is a Loxapine (L472750) impurity, a D2/D4-Dopamine receptor antagonist. A serotonergic receptor antagonist. A dibenzoxazepine antipsychotic agent.

Uses10,11-Dihydrodibenz[b,f][1,4]oxazepin-11-one may be used in chemical synthesis studies.