CAS RN: 1181226-02-7
4-((3,5-Dichloro-2-hydroxybenzyl)amino)-2-hydroxybenzoic acid
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS1181226-02-7
- Purity/Analytical Methods: >99.0%
1181226-02-7 / 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-hydroxybenzoic acid
4-((3,5-dichloro-2-hydroxybenzyl)amino)-2-hydroxybenzoic acid | RefChem:911968 | ZL006
Basic Information
CAS
1181226-02-7
Multi CAS
No
Molecular Formula
C14H11Cl2NO4
Molecular Weight
328.100000
Exact Mass
327.006513
SMILES
C1=CC(=C(C=C1NCC2=C(C(=CC(=C2)Cl)Cl)O)O)C(=O)O
InChI
InChI=1S/C14H11Cl2NO4/c15-8-3-7(13(19)11(16)4-8)6-17-9-1-2-10(14(20)21)12(18)5-9/h1-5,17-19H,6H2,(H,20,21)
InChIKey
RTEYSQSXRFVKTJ-UHFFFAOYSA-N
Synonyms
4-((3,5-dichloro-2-hydroxybenzyl)amino)-2-hydroxybenzoic acid
RefChem:911968
ZL006
ZL-006
CHEMBL3134413
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
80.52
TPSA
89.79
LogP / Solubility
WLOGP
3.71
MLOGP
3.28
XLogP3
4
Consensus LogP
3.66
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501
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