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CAS 78646-17-0 2-HYDROXYBENZOIC-3,4,5,6-D4 ACID molecular structure lightbox
CAS RN: 78646-17-0

2-HYDROXYBENZOIC-3,4,5,6-D4 ACID

  • Product code: SSC-187995
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 78646-17-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

78646-17-0 / 2,3,4,5-tetradeuterio-6-hydroxybenzoic acid

Standard CAS: 78646-17-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
78646-17-0
Multi CAS
Yes
Molecular Formula
C7H6O3
Molecular Weight
142.140000
Exact Mass
142.056801
InChI
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/i1D,2D,3D,4D
InChIKey
YGSDEFSMJLZEOE-RHQRLBAQSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
35.07
TPSA
57.53

LogP / Solubility

WLOGP
1.09
MLOGP
0.95
XLogP3
2.3
Consensus LogP
1.45
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.48
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
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)
-2.79

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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