CAS RN: 1160490-11-8
2-METHYLSULFANYL-BENZOOXAZOLE-6-CARBOXYLIC ACID METHYL ESTER
- Product code: SSC-016127
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 | Shenzhen | Inquiry |
1160490-11-8 / methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate
Methyl 2-(methylthio)benzo[d]oxazole-6-carboxylate | 2-METHYLSULFANYL-BENZOOXAZOLE-6-CARBOXYLIC ACID METHYL ESTER | 6-BENZOXAZOLECARBOXYLIC ACID, 2-(METHYLTHIO)-, METHYL ESTER
Basic Information
CAS
1160490-11-8
Multi CAS
Yes
Molecular Formula
C10H9NO3S
Molecular Weight
223.250000
Exact Mass
223.030314
SMILES
COC(=O)C1=CC2=C(C=C1)N=C(O2)SC
InChI
InChI=1S/C10H9NO3S/c1-13-9(12)6-3-4-7-8(5-6)14-10(11-7)15-2/h3-5H,1-2H3
InChIKey
BDKGTQWURKNUJN-UHFFFAOYSA-N
Synonyms
Methyl 2-(methylthio)benzo[d]oxazole-6-carboxylate
2-METHYLSULFANYL-BENZOOXAZOLE-6-CARBOXYLIC ACID METHYL ESTER
6-BENZOXAZOLECARBOXYLIC ACID, 2-(METHYLTHIO)-, METHYL ESTER
methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate
MFCD14706595
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
57.13
TPSA
52.33
LogP / Solubility
WLOGP
2.34
MLOGP
2.06
XLogP3
2.5
Consensus LogP
2.3
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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)
-2.42
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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