CAS RN: 57074-21-2
3-CHLORO-2,6-DIHYDROXY-4-METHYLBENZALDEHYDE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS57074-21-2
- Purity/Analytical Methods: >99.0%
57074-21-2 / 3-chloro-2,6-dihydroxy-4-methylbenzaldehyde
Basic Information
CAS
57074-21-2
Multi CAS
No
Molecular Formula
C8H7CLO3
Molecular Weight
186.590000
Exact Mass
186.008372
InChI
InChI=1S/C8H7ClO3/c1-4-2-6(11)5(3-10)8(12)7(4)9/h2-3,11-12H,1H3
InChIKey
IOTAGSGSURFFDS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
44.91
TPSA
57.53
LogP / Solubility
WLOGP
1.87
MLOGP
1.65
XLogP3
2.2
Consensus LogP
1.91
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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