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CAS 116075-75-3 Benzoic acid, 4,4′-(1,3-butadiyne-1,4-diyl)bis- molecular structure lightbox
CAS RN: 116075-75-3

Benzoic acid, 4,4′-(1,3-butadiyne-1,4-diyl)bis-

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  • Product code: starshine_CAS116075-75-3
  • Purity/Analytical Methods: >99.0%
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116075-75-3 / 4-[4-(4-carboxyphenyl)buta-1,3-diynyl]benzoic acid

4,4'-(Buta-1,3-diyne-1,4-diyl)dibenzoic acid | 4-[4-(4-carboxyphenyl)buta-1,3-diynyl]benzoic acid | 4,4'-(Buta-1,3-diyne-1,4-diyl)dibenzoicacid

Standard CAS: 116075-75-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116075-75-3
Multi CAS
No
Molecular Formula
C18H10O4
Molecular Weight
290.300000
Exact Mass
290.057909
SMILES
C1=CC(=CC=C1C#CC#CC2=CC=C(C=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C18H10O4/c19-17(20)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21)22/h5-12H,(H,19,20)(H,21,22)
InChIKey
YROTZTMCXKTYMW-UHFFFAOYSA-N
Synonyms
4,4'-(Buta-1,3-diyne-1,4-diyl)dibenzoic acid 4-[4-(4-carboxyphenyl)buta-1,3-diynyl]benzoic acid 4,4'-(Buta-1,3-diyne-1,4-diyl)dibenzoicacid 4-[4-(4-carboxyphenyl)buta-1,3-diyn-1-yl]benzoic acid YSZC486

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
80.56
TPSA
74.6

LogP / Solubility

WLOGP
2.49
MLOGP
2.2
XLogP3
3.4
Consensus LogP
2.7
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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