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CAS 113835-92-0 N-DesMethyl Olopatadine molecular structure lightbox
CAS RN: 113835-92-0

N-DesMethyl Olopatadine

  • Product code: SSC-013826
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 113835-92-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

113835-92-0 / 2-[(11Z)-11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid

Olopatadine Impurity 57 | SCHEMBL5056439 | (E)-2-(11-(3-(methylamino)propylidene)-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid

Standard CAS: 113835-92-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113835-92-0
Multi CAS
Yes
Molecular Formula
C20H21NO3
Molecular Weight
323.400000
Exact Mass
323.152144
SMILES
CNCC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O
InChI
InChI=1S/C20H21NO3/c1-21-10-4-7-17-16-6-3-2-5-15(16)13-24-19-9-8-14(11-18(17)19)12-20(22)23/h2-3,5-9,11,21H,4,10,12-13H2,1H3,(H,22,23)/b17-7-
InChIKey
VQMJUHOJPCPUAM-IDUWFGFVSA-N
Synonyms
Olopatadine Impurity 57 SCHEMBL5056439 (E)-2-(11-(3-(methylamino)propylidene)-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
94.18
TPSA
58.56

LogP / Solubility

WLOGP
3.25
MLOGP
2.87
XLogP3
1
Consensus LogP
2.37
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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