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CAS 2887-91-4 11[6H]-[3-(METHYLAMINO)PROPYLIDENE]DIBENZ[B,E]OXEPINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 2887-91-4

11[6H]-[3-(METHYLAMINO)PROPYLIDENE]DIBENZ[B,E]OXEPINE HYDROCHLORIDE

  • Product code: SSC-130738
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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: 1g
  • 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 2887-91-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

2887-91-4 / 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride

Standard CAS: 2887-91-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
2887-91-4
Multi CAS
Yes
Molecular Formula
C18H20CLNO
Molecular Weight
301.800000
Exact Mass
301.123342
InChI
InChI=1S/C18H19NO.ClH/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18;/h2-5,7-11,19H,6,12-13H2,1H3;1H
InChIKey
GNPPEZGJRSOKRE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
90.09
TPSA
21.26

LogP / Solubility

WLOGP
4.04
MLOGP
3.57
XLogP3
4.04
Consensus LogP
3.88
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.34
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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