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CAS 1138-41-6 4-Hydroxy-3-prenylbenzoic Acid molecular structure lightbox
CAS RN: 1138-41-6

4-Hydroxy-3-prenylbenzoic Acid

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  • Product code: starshine_CAS1138-41-6
  • Purity/Analytical Methods: >99.0%
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1138-41-6 / 4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid

4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoic acid | 4-hydroxy-3-prenylbenzoic acid | 4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid

Standard CAS: 1138-41-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1138-41-6
Multi CAS
No
Molecular Formula
C12H14O3
Molecular Weight
206.240000
Exact Mass
206.094294
SMILES
CC(=CCC1=C(C=CC(=C1)C(=O)O)O)C
InChI
InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)
InChIKey
LBSJJNAMGVDGCU-UHFFFAOYSA-N
Synonyms
4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoic acid 4-hydroxy-3-prenylbenzoic acid 4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid 3-dimethylallyl-4-hydroxybenzoic acid MFCD22054365

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
58.2
TPSA
57.53

LogP / Solubility

WLOGP
2.6
MLOGP
2.29
XLogP3
3
Consensus LogP
2.63
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly 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)
-2.13

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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