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CAS 362049-51-2 METHYL 4-HYDROXYBENZOATE-2,3,5,6-D4 molecular structure lightbox
CAS RN: 362049-51-2

METHYL 4-HYDROXYBENZOATE-2,3,5,6-D4

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251223 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS362049-51-2
  • Purity/Analytical Methods: >99.0%
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362049-51-2 / methyl 2,3,5,6-tetradeuterio-4-hydroxybenzoate

Standard CAS: 362049-51-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
362049-51-2
Multi CAS
Yes
Molecular Formula
C8H8O3
Molecular Weight
156.170000
Exact Mass
156.072451
InChI
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3/i2D,3D,4D,5D
InChIKey
LXCFILQKKLGQFO-QFFDRWTDSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.45
TPSA
46.53

LogP / Solubility

WLOGP
1.18
MLOGP
1.03
XLogP3
2
Consensus LogP
1.4
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
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)
-2.81

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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