CAS RN: 1734-62-9
LR-70
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: starshine_CAS1734-62-9
- Purity/Analytical Methods: >99.0%
1734-62-9 / 2-acetyloxy-5-chlorobenzoic acid
Basic Information
CAS
1734-62-9
Multi CAS
No
Molecular Formula
C9H7ClO4
Molecular Weight
214.600000
Exact Mass
214.003286
SMILES
CC(=O)OC1=C(C=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C9H7ClO4/c1-5(11)14-8-3-2-6(10)4-7(8)9(12)13/h2-4H,1H3,(H,12,13)
InChIKey
CNWHHQWYXIPHGY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.72
TPSA
63.6
LogP / Solubility
WLOGP
1.96
MLOGP
1.73
XLogP3
1.8
Consensus LogP
1.83
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
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)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501
