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CAS 85448-30-2 DIMETHYL-D6 PHTHALATE molecular structure lightbox
CAS RN: 85448-30-2

DIMETHYL-D6 PHTHALATE

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Batchno.20260314 25mg In stock Inquiry
  • Product code: starshine_CAS85448-30-2
  • Purity/Analytical Methods: >99.0%
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85448-30-2 / bis(trideuteriomethyl) benzene-1,2-dicarboxylate

Standard CAS: 85448-30-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
85448-30-2
Multi CAS
No
Molecular Formula
C10H10O4
Molecular Weight
200.220000
Exact Mass
200.095569
InChI
InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3/i1D3,2D3
InChIKey
NIQCNGHVCWTJSM-WFGJKAKNSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.12
TPSA
52.6

LogP / Solubility

WLOGP
1.26
MLOGP
1.11
XLogP3
1.6
Consensus LogP
1.32
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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