(11E)-11-(3-(Dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin-2-acetic acid

HCID 5284599

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Basic information

CAS: 113806-06-7
Standard SMILES: CN(C)CC/C=C1\c2ccccc2COc2ccc(CC(=O)O)cc21
InChIKey: JBIMVDZLSHOPLA-QGMBQPNBSA-N
Molecular formula: C21H23NO3
Average molar mass: 337.4 g/mol
Monoisotopic mass: 337.1677936

Overview

Olopatadine is a dibenzooxazepine.

Names & identifiers

Preferred name: (11E)-11-(3-(Dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin-2-acetic acid
IUPAC: 2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
English name: (E)-Olopatadine
Molecular formula: C21H23NO3
Molecular weight: 337.41

Names & synonyms

Olopatadine, (E)-113806-06-7KU3MJP076O11-((E)-3-(Dimethylamino)propylidene)-6,11-dihydrodibenz(b,E)oxepin-2-acetic acidDibenz(b,E)oxepin-2-acetic acid, 11-(3-(dimethylamino)propylidene)-6,11-dihydro-, (11E)-DTXSID20150556(11E)-11-[3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic AcidOlopatadine E-(11E)-11-(3-(Dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin-2-acetic acidRefChem:1049331DTXCID4073047(E)-Olopatadine

Show more names

(11E)-Olopatadine E-Isomer (USP)Olopatadine Impurity 5（Olopatadine (E)-Isomer）Dibenz[b,e]oxepin-2-acetic acid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, (11E)-Olopatadine impurity 1/(E)-Olopatadine/(E)-2-(11-(3-(dimethylamino)propylidene)-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid

Olopatadine E-isomerUNII-KU3MJP076O2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acidCHEMBL65699Olopatadine hydrochloride impurity, olopatadine E-isomer- [USP](E)-2-(11-(3-(Dimethylamino)propylidene)-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acidOpatanol (TN)AC1NR4QV

Database identifiers

CAS: 113806-06-7
PubChem CID: 5284599
DTXSID: DTXSID20150556
ChEMBL: CHEMBL65699
ChEBI: CHEBI:7769
UNII: KU3MJP076O
Nikkaji: J485.545K

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 49.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 25
Formal charge: 0
Complexity: 488

Physicochemical properties

Boiling point: 523 · 523.0±50.0 °C(Predicted)
Density: 1 · 1+-.0.06 g/cm3(Predicted)
pka: 4.29 · 4.29±0.10(Predicted)
InChI: InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8+
InChIKey: JBIMVDZLSHOPLA-QGMBQPNBSA-N
SMILES: O1CC2=CC=CC=C2/C(=C\CCN(C)C)/C2=CC(CC(O)=O)=CC=C12
FDA UNII: 3 MJP076O · KU3MJP076O

Chemistry & industry

Applications

UsesThe trans-isomeric impurity of antihistaminic Olopatadine (O575000).

Upstream & downstream products

Downstream products

Olopatadine

Suppliers42 total

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

济南百隆化学有限公司[email protected] · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]

南京望知星医药科技有限公司18569809817 · [email protected]

Additional notes

DefinitionChEBI: Olopatadine is a dibenzooxazepine.

Related reactions

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Compound notes

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