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CAS 36362-97-7 1,2,3-Benzenetricarboxylic acid hydrate molecular structure lightbox
CAS RN: 36362-97-7

1,2,3-Benzenetricarboxylic acid hydrate

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260611 1g In stock Hebei Inquiry
Batchno.20260211 5g In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS36362-97-7
  • Purity/Analytical Methods: >99.0%
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36362-97-7 / benzene-1,2,3-tricarboxylic acid

Standard CAS: 36362-97-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
36362-97-7
Multi CAS
Yes
Molecular Formula
C9H6O6
Molecular Weight
210.140000
Exact Mass
210.016438
InChI
InChI=1S/C9H6O6.2H2O/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15;;/h1-3H,(H,10,11)(H,12,13)(H,14,15);2*1H2
InChIKey
HFUPKLOIWLIWTG-UHFFFAOYSA-N

Physical Properties

Physical Description
White to almost white crystalline powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
47.32
TPSA
111.9

LogP / Solubility

WLOGP
0.78
MLOGP
0.69
XLogP3
0.3
Consensus LogP
0.59
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
Class (SILICOS-IT)
Moderately 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)
-3.45

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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