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CAS 119004-72-7 2-AMINO-6-PHENYL-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 119004-72-7

2-AMINO-6-PHENYL-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER

  • Product code: SSC-019271
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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 119004-72-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

119004-72-7 / methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | DTXSID40345285 | RefChem:354078

Standard CAS: 119004-72-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
119004-72-7
Multi CAS
No
Molecular Formula
C16H17NO2S
Molecular Weight
287.400000
Exact Mass
287.098000
SMILES
COC(=O)C1=C(SC2=C1CCC(C2)C3=CC=CC=C3)N
InChI
InChI=1S/C16H17NO2S/c1-19-16(18)14-12-8-7-11(9-13(12)20-15(14)17)10-5-3-2-4-6-10/h2-6,11H,7-9,17H2,1H3
InChIKey
BVXJDKFMMQTUGI-UHFFFAOYSA-N
Synonyms
Methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate DTXSID40345285 RefChem:354078 DTXCID90296359 MFCD01922029

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
81.28
TPSA
52.32

LogP / Solubility

WLOGP
3.39
MLOGP
2.99
XLogP3
4.3
Consensus LogP
3.56
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
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)
-2.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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