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CAS 37071-21-9 2-AMINO-6-PHENYL-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBONITRILE molecular structure lightbox
CAS RN: 37071-21-9

2-AMINO-6-PHENYL-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBONITRILE

  • Product code: SSC-144359
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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: ＞97%
  • 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 37071-21-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

37071-21-9 / 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Standard CAS: 37071-21-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
37071-21-9
Multi CAS
No
Molecular Formula
C15H14N2S
Molecular Weight
254.400000
Exact Mass
254.087770
InChI
InChI=1S/C15H14N2S/c16-9-13-12-7-6-11(8-14(12)18-15(13)17)10-4-2-1-3-5-10/h1-5,11H,6-8,17H2
InChIKey
ZQJVUOUXDIKOII-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.65
TPSA
49.81

LogP / Solubility

WLOGP
3.47
MLOGP
3.06
XLogP3
4.1
Consensus LogP
3.54
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.8

Drug-likeness / Medicinal Chemistry

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

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