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CAS 82379-38-2 4-HYDROXYMETHYL-3-NITROBENZOIC ACID molecular structure lightbox
CAS RN: 82379-38-2

4-HYDROXYMETHYL-3-NITROBENZOIC ACID

  • Product code: SSC-190533
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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 82379-38-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

82379-38-2 / 4-(hydroxymethyl)-3-nitrobenzoic acid

Standard CAS: 82379-38-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
82379-38-2
Multi CAS
Yes
Molecular Formula
C8H7NO5
Molecular Weight
197.140000
Exact Mass
197.032422
InChI
InChI=1S/C8H7NO5/c10-4-6-2-1-5(8(11)12)3-7(6)9(13)14/h1-3,10H,4H2,(H,11,12)
InChIKey
KUOYLJCVVIDGBZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
45.98
TPSA
100.67

LogP / Solubility

WLOGP
0.79
MLOGP
0.69
XLogP3
0.4
Consensus LogP
0.63
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
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)
-3.37

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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