CAS RN: 1007112-35-7
4-BENZOXAZOLECARBOXYLIC ACID, 2-CHLORO, METHYL ESTER
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260111 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1007112-35-7
- Purity/Analytical Methods: >99.0%
1007112-35-7 / methyl 2-chloro-1,3-benzoxazole-4-carboxylate
methyl 2-chlorobenzo[d]oxazole-4-carboxylate | methyl 2-chloro-1,3-benzoxazole-4-carboxylate | MFCD11111729
Basic Information
CAS
1007112-35-7
Multi CAS
No
Molecular Formula
C9H6ClNO3
Molecular Weight
211.600000
Exact Mass
211.003621
SMILES
COC(=O)C1=C2C(=CC=C1)OC(=N2)Cl
InChI
InChI=1S/C9H6ClNO3/c1-13-8(12)5-3-2-4-6-7(5)11-9(10)14-6/h2-4H,1H3
InChIKey
QXOMDXKTDOJUPP-UHFFFAOYSA-N
Synonyms
methyl 2-chlorobenzo[d]oxazole-4-carboxylate
methyl 2-chloro-1,3-benzoxazole-4-carboxylate
MFCD11111729
4-Benzoxazolecarboxylic acid, 2-chloro-, methyl ester
methyl 2-chlorobenzoxazole-4-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
50.36
TPSA
52.33
LogP / Solubility
WLOGP
2.27
MLOGP
2
XLogP3
2.6
Consensus LogP
2.29
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-2.4
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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