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CAS 6946-15-2 3-HYDROXY-4-METHYL-2-NITROBENZOIC ACID molecular structure lightbox
CAS RN: 6946-15-2

3-HYDROXY-4-METHYL-2-NITROBENZOIC ACID

  • Product code: SSC-179156
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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: ＞97%
  • 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 6946-15-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

6946-15-2 / 3-hydroxy-4-methyl-2-nitrobenzoic acid

Standard CAS: 6946-15-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6946-15-2
Multi CAS
Yes
Molecular Formula
C8H7NO5
Molecular Weight
197.140000
Exact Mass
197.032422
InChI
InChI=1S/C8H7NO5/c1-4-2-3-5(8(11)12)6(7(4)10)9(13)14/h2-3,10H,1H3,(H,11,12)
InChIKey
HEKGHQKEERXLOI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
46.46
TPSA
100.67

LogP / Solubility

WLOGP
1.31
MLOGP
1.15
XLogP3
1.8
Consensus LogP
1.42
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
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)
-2.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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