CAS RN: 99011-93-5
2-AMINO-5-METHYL-4-PHENYLTHIOPHENE-3-CARBONITRILE
- Product code: SSC-212966
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
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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
99011-93-5 / 2-amino-5-methyl-4-phenylthiophene-3-carbonitrile
Basic Information
CAS
99011-93-5
Multi CAS
No
Molecular Formula
C12H10N2S
Molecular Weight
214.290000
Exact Mass
214.056470
InChI
InChI=1S/C12H10N2S/c1-8-11(9-5-3-2-4-6-9)10(7-13)12(14)15-8/h2-6H,14H2,1H3
InChIKey
PQPYGNLKAWFNAF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.62
TPSA
49.81
LogP / Solubility
WLOGP
3.18
MLOGP
2.8
XLogP3
3.6
Consensus LogP
3.19
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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)
-1.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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