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CAS 16130-76-0 calcium terephthalate molecular structure lightbox
CAS RN: 16130-76-0

calcium terephthalate

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Batchno.20251007 5g / 25g / 100g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS16130-76-0
  • Purity/Analytical Methods: >99.0%
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16130-76-0 / calcium terephthalate

Standard CAS: 16130-76-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16130-76-0
Multi CAS
No
Molecular Formula
C8H4CaO4
Molecular Weight
204.190000
Exact Mass
203.973550
SMILES
C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].[Ca+2]
InChI
InChI=1S/C8H6O4.Ca/c9-7(10)5-1-2-6(4-3-5)8(11)12;/h1-4H,(H,9,10)(H,11,12);/q;+2/p-2
InChIKey
AAEHPKIXIIACPQ-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
40.86
TPSA
80.26

LogP / Solubility

WLOGP
-1.97
MLOGP
-1.73
XLogP3
-1.97
Consensus LogP
-1.89
Log S (ESOL)
-0.08
Class (ESOL)
Very soluble
Log S (Ali)
0.19
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.41
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
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)
-5.36

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

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.

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