CAS RN: 1010116-95-6
1,3-Benzenedicarboxylic acid, 5-(2H-tetrazol-5-yl)-
Product Availability
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4 package records4 with current stock1 grade group
- Product code: LINB887230
1010116-95-6 / 5-(2H-tetrazol-5-yl)benzene-1,3-dicarboxylic acid
1,3-Benzenedicarboxylic acid, 5-(2H-tetrazol-5-yl)- | 5-(1H-Tetrazole-5-yl)isophthalic acid | 5-(2h-tetrazol-5-yl)-1,3-benzenedicarboxylic acid
Basic Information
CAS
1010116-95-6
Multi CAS
No
Molecular Formula
C9H6N4O4
Molecular Weight
234.170000
Exact Mass
234.038905
SMILES
C1=C(C=C(C=C1C(=O)O)C(=O)O)C2=NNN=N2
InChI
InChI=1S/C9H6N4O4/c14-8(15)5-1-4(7-10-12-13-11-7)2-6(3-5)9(16)17/h1-3H,(H,14,15)(H,16,17)(H,10,11,12,13)
InChIKey
CTWRZMHRHNMHPQ-UHFFFAOYSA-N
Synonyms
1,3-Benzenedicarboxylic acid, 5-(2H-tetrazol-5-yl)-
5-(1H-Tetrazole-5-yl)isophthalic acid
5-(2h-tetrazol-5-yl)-1,3-benzenedicarboxylic acid
5-(1H-tetrazol-5-yl)isophthalic acid
5-(2H-tetrazol-5-yl)benzene-1,3-dicarboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
53.53
TPSA
129.06
LogP / Solubility
WLOGP
0.26
MLOGP
0.24
XLogP3
0.2
Consensus LogP
0.23
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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