CAS RN: 937271-47-1
3-(2-chloro-4-pyrimidinyl)-Benzoicacid
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS937271-47-1
- Purity/Analytical Methods: >99.0%
937271-47-1 / 3-(2-chloropyrimidin-4-yl)benzoic acid
Basic Information
CAS
937271-47-1
Multi CAS
No
Molecular Formula
C11H7CLN2O2
Molecular Weight
234.640000
Exact Mass
234.019605
InChI
InChI=1S/C11H7ClN2O2/c12-11-13-5-4-9(14-11)7-2-1-3-8(6-7)10(15)16/h1-6H,(H,15,16)
InChIKey
BDGHZCIREYKVKH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.44
TPSA
63.08
LogP / Solubility
WLOGP
2.5
MLOGP
2.2
XLogP3
2.4
Consensus LogP
2.37
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
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)
-2.38
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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![CAS 937276-52-3 Methanone, (5-chloro-2-fluorophenyl)[(3S)-3-[[4-(3-cyclopropyl-3-fluoro-1-azetidinyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]oxy]-1-pyrrolidinyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/937276-52-3.gif)