CAS RN: 103203-83-4
3-ALLYLOXY-BENZOIC ACID
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS103203-83-4
- Purity/Analytical Methods: >99.0%
103203-83-4 / 3-prop-2-enoxybenzoic acid
3-(allyloxy)benzoic acid | RefChem:493996 | 107-150-7
Basic Information
CAS
103203-83-4
Multi CAS
No
Molecular Formula
C10H10O3
Molecular Weight
178.180000
Exact Mass
178.062994
SMILES
C=CCOC1=CC=CC(=C1)C(=O)O
InChI
InChI=1S/C10H10O3/c1-2-6-13-9-5-3-4-8(7-9)10(11)12/h2-5,7H,1,6H2,(H,11,12)
InChIKey
ZMEBKXNYMWXFEX-UHFFFAOYSA-N
Synonyms
3-(allyloxy)benzoic acid
RefChem:493996
107-150-7
3-Allyloxy-benzoic acid
Benzoic acid, 3-(2-propenyloxy)-
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.09
TPSA
46.53
LogP / Solubility
WLOGP
1.95
MLOGP
1.71
XLogP3
2.7
Consensus LogP
2.12
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
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)
-2.42
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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