![CAS 2006277-75-2 3-[(4-Chlorophenyl)(hydroxy)methyl]isoxazole-4-carboxylic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-75-2.png)
CAS RN: 2006277-75-2
3-[(4-Chlorophenyl)(hydroxy)methyl]isoxazole-4-carboxylic Acid
- Product code: SSC-094522
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2006277-75-2 / 3-[(4-chlorophenyl)-hydroxymethyl]-1,2-oxazole-4-carboxylic acid
Basic Information
CAS
2006277-75-2
Multi CAS
No
Molecular Formula
C11H8ClNO4
Molecular Weight
253.640000
Exact Mass
253.014185
SMILES
C1=CC(=CC=C1C(C2=NOC=C2C(=O)O)O)Cl
InChI
InChI=1S/C11H8ClNO4/c12-7-3-1-6(2-4-7)10(14)9-8(11(15)16)5-17-13-9/h1-5,10,14H,(H,15,16)
InChIKey
GCFNTLRMFUKTTR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
58.98
TPSA
83.56
LogP / Solubility
WLOGP
2.11
MLOGP
1.86
XLogP3
1.4
Consensus LogP
1.79
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
Customers Also Viewed
-
![CAS 2006277-76-3 4-Chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine hydrochloride molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
4-Chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine hydrochloride
- CAS RN: 2006277-76-3
- Product Code: SSC-094523
-
-
5-bromo-N,N-diethylpentan-1-amine:hydrobromide
- CAS RN: 2006277-83-2
- Product Code: SSC-094529
-
-
Ethyl 3-[Hydroxy(phenyl)methyl]isoxazole-4-carboxylate
- CAS RN: 2006277-85-4
- Product Code: SSC-094531
-
Methyl 3-[(4-Fluorophenyl)(hydroxy)methyl]isoxazole-4-carboxylate
- CAS RN: 2006277-87-6
- Product Code: SSC-094532
![CAS 2006277-76-3 4-Chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-76-3.png)
![CAS 2006277-85-4 Ethyl 3-[Hydroxy(phenyl)methyl]isoxazole-4-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-85-4.png)
![CAS 2006277-87-6 Methyl 3-[(4-Fluorophenyl)(hydroxy)methyl]isoxazole-4-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-87-6.png)