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CAS 114274-39-4 5-BENZYLOXY-ISOPHTHALIC ACID molecular structure lightbox
CAS RN: 114274-39-4

5-BENZYLOXY-ISOPHTHALIC ACID

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250814 100mg In stock Shanghai Inquiry
Batchno.20250622 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
Batchno.20260512 1g In stock Shanghai Inquiry
Batchno.20260628 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS114274-39-4
  • Purity/Analytical Methods: >99.0%
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114274-39-4 / 5-phenylmethoxybenzene-1,3-dicarboxylic acid

5-(benzyloxy)benzene-1,3-dicarboxylic acid | DTXSID10555576 | RefChem:300240

Standard CAS: 114274-39-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114274-39-4
Multi CAS
No
Molecular Formula
C15H12O5
Molecular Weight
272.250000
Exact Mass
272.068473
SMILES
C1=CC=C(C=C1)COC2=CC(=CC(=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C15H12O5/c16-14(17)11-6-12(15(18)19)8-13(7-11)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)(H,18,19)
InChIKey
IUVPKFJCXNRPIJ-UHFFFAOYSA-N
Synonyms
5-(benzyloxy)benzene-1,3-dicarboxylic acid DTXSID10555576 RefChem:300240 DTXCID40506359 5-(Benzyloxy)isophthalic acid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.13
TPSA
83.83

LogP / Solubility

WLOGP
2.66
MLOGP
2.35
XLogP3
2.4
Consensus LogP
2.47
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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