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CAS 107551-67-7 3-(3-tert-butyl-4-hydroxyphenyl)propionic acid molecular structure lightbox
CAS RN: 107551-67-7

3-(3-tert-butyl-4-hydroxyphenyl)propionic acid

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  • Product code: starshine_CAS107551-67-7
  • Purity/Analytical Methods: >99.0%
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107551-67-7 / 3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid

3-(3-tert-Butyl-4-hydroxyphenyl)propionic acid | EC 403-920-4 | RefChem:492212

Standard CAS: 107551-67-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
107551-67-7
Multi CAS
No
Molecular Formula
C13H18O3
Molecular Weight
222.280000
Exact Mass
222.125594
SMILES
CC(C)(C)C1=C(C=CC(=C1)CCC(=O)O)O
InChI
InChI=1S/C13H18O3/c1-13(2,3)10-8-9(4-6-11(10)14)5-7-12(15)16/h4,6,8,14H,5,7H2,1-3H3,(H,15,16)
InChIKey
FZQRSWHPNZTNQQ-UHFFFAOYSA-N
Synonyms
3-(3-tert-Butyl-4-hydroxyphenyl)propionic acid EC 403-920-4 RefChem:492212 403-920-4 3-(3-(tert-Butyl)-4-hydroxyphenyl)propanoic acid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
62.76
TPSA
57.53

LogP / Solubility

WLOGP
2.71
MLOGP
2.38
XLogP3
3
Consensus LogP
2.7
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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)
-2.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral] H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

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