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CAS 309721-14-0 2-AMINO-N-(2-METHYLPHENYL)-5,6,7,8-TETRAHYDRO-4H-CYCLOHEPTA[B]THIOPHENE-3-CARBOXAMIDE molecular structure lightbox
CAS RN: 309721-14-0

2-AMINO-N-(2-METHYLPHENYL)-5,6,7,8-TETRAHYDRO-4H-CYCLOHEPTA[B]THIOPHENE-3-CARBOXAMIDE

  • Product code: SSC-136133
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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 309721-14-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

309721-14-0 / 2-amino-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

Standard CAS: 309721-14-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
309721-14-0
Multi CAS
No
Molecular Formula
C17H20N2OS
Molecular Weight
300.400000
Exact Mass
300.129634
InChI
InChI=1S/C17H20N2OS/c1-11-7-5-6-9-13(11)19-17(20)15-12-8-3-2-4-10-14(12)21-16(15)18/h5-7,9H,2-4,8,10,18H2,1H3,(H,19,20)
InChIKey
NQWPDVFOGPFAKH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.35
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
89.12
TPSA
55.12

LogP / Solubility

WLOGP
4.16
MLOGP
3.67
XLogP3
4.8
Consensus LogP
4.21
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
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)
-1.6

Drug-likeness / Medicinal Chemistry

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

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