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CAS 201932-92-5 methyl 3-(hydroxymethyl)-4-nitrobenzoate molecular structure lightbox
CAS RN: 201932-92-5

methyl 3-(hydroxymethyl)-4-nitrobenzoate

  • Product code: SSC-095164
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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: 5g
  • 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 201932-92-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

201932-92-5 / methyl 3-(hydroxymethyl)-4-nitrobenzoate

Standard CAS: 201932-92-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
201932-92-5
Multi CAS
No
Molecular Formula
C9H9NO5
Molecular Weight
211.170000
Exact Mass
211.048072
SMILES
COC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])CO
InChI
InChI=1S/C9H9NO5/c1-15-9(12)6-2-3-8(10(13)14)7(4-6)5-11/h2-4,11H,5H2,1H3
InChIKey
UZYJUGUGWPESHO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
50.36
TPSA
89.67

LogP / Solubility

WLOGP
0.87
MLOGP
0.77
XLogP3
0.7
Consensus LogP
0.78
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.12
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)
-3.39

Drug-likeness / Medicinal Chemistry

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

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