CAS RN: 100063-22-7
Methyl 3-amino-5-phenylthiophene-2-carboxylate
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-000336
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: 25g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
100063-22-7 / methyl 3-amino-5-phenylthiophene-2-carboxylate
methyl 3-amino-5-phenylthiophene-2-carboxylate | 100063-22-7 | DTXSID70351450
Basic Information
CAS
100063-22-7
Multi CAS
Yes
Molecular Formula
C12H11NO2S
Molecular Weight
233.290000
Exact Mass
233.051050
SMILES
COC(=O)C1=C(C=C(S1)C2=CC=CC=C2)N
InChI
InChI=1S/C12H11NO2S/c1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h2-7H,13H2,1H3
InChIKey
QESSCNMSOLRYBO-UHFFFAOYSA-N
Synonyms
methyl 3-amino-5-phenylthiophene-2-carboxylate
100063-22-7
DTXSID70351450
RefChem:354856
DTXCID00302516
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.51
TPSA
52.32
LogP / Solubility
WLOGP
2.78
MLOGP
2.45
XLogP3
3.3
Consensus LogP
2.84
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (14.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (28.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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