[email protected]
CAS 1745-53-5 6,11-Dihydrodibenzo[b,e]thiepin-11-aMine molecular structure lightbox
CAS RN: 1745-53-5

6,11-Dihydrodibenzo[b,e]thiepin-11-aMine

  • Product code: SSC-076538
GET A QUOTE
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
Request Bulk Quote

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 1745-53-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1745-53-5 / 6,11-dihydrobenzo[c][1]benzothiepin-11-amine

Standard CAS: 1745-53-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1745-53-5
Multi CAS
No
Molecular Formula
C14H13NS
Molecular Weight
227.330000
Exact Mass
227.076871
SMILES
C1C2=CC=CC=C2C(C3=CC=CC=C3S1)N
InChI
InChI=1S/C14H13NS/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8,14H,9,15H2
InChIKey
RRPIITJTCSEBSH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.14
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.48
TPSA
26.02

LogP / Solubility

WLOGP
3.34
MLOGP
2.94
XLogP3
2.6
Consensus LogP
2.96
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Customers Also Viewed

Get In Touch

Contact Us