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CAS 190125-60-1 (E)-3-(4-(tert-butyl)phenyl)acrylic acid molecular structure lightbox
CAS RN: 190125-60-1

(E)-3-(4-(tert-butyl)phenyl)acrylic acid

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250712 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
Batchno.20250321 1g In stock Shanghai Inquiry
Batchno.20250311 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS190125-60-1
  • Purity/Analytical Methods: >99.0%
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190125-60-1 / (E)-3-(4-tert-butylphenyl)prop-2-enoic acid

Standard CAS: 190125-60-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
190125-60-1
Multi CAS
No
Molecular Formula
C13H16O2
Molecular Weight
204.260000
Exact Mass
204.115030
SMILES
CC(C)(C)C1=CC=C(C=C1)/C=C/C(=O)O
InChI
InChI=1S/C13H16O2/c1-13(2,3)11-7-4-10(5-8-11)6-9-12(14)15/h4-9H,1-3H3,(H,14,15)/b9-6+
InChIKey
QFSPZKLJQZSLQU-RMKNXTFCSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61.81
TPSA
37.3

LogP / Solubility

WLOGP
3.08
MLOGP
2.71
XLogP3
3.8
Consensus LogP
3.2
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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)
-1.78

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
P264, P270, P301+P317, P330, and P501 P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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