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CAS 1798-04-5 4-TERT-BUTYLPHENOXYACETIC ACID molecular structure lightbox
CAS RN: 1798-04-5

4-TERT-BUTYLPHENOXYACETIC ACID

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250622 1g In stock Shanghai Inquiry
Batchno.20251019 25g In stock Shanghai Inquiry
Batchno.20250615 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS1798-04-5
  • Purity/Analytical Methods: >99.0%
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1798-04-5 / 2-(4-tert-butylphenoxy)acetic acid

Standard CAS: 1798-04-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1798-04-5
Multi CAS
No
Molecular Formula
C12H16O3
Molecular Weight
208.250000
Exact Mass
208.109944
SMILES
CC(C)(C)C1=CC=C(C=C1)OCC(=O)O
InChI
InChI=1S/C12H16O3/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChIKey
FBIGAJNVRFKBJL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.27
TPSA
46.53

LogP / Solubility

WLOGP
2.45
MLOGP
2.15
XLogP3
3.2
Consensus LogP
2.6
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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)
-2.25

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
H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
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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