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CAS 77901-52-1 METHYL 2-METHOXY-6-NITROBENZOATE molecular structure lightbox
CAS RN: 77901-52-1

METHYL 2-METHOXY-6-NITROBENZOATE

  • Product code: SSC-187466
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 77901-52-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Shenzhen Inquiry
0.25g >97% 1 In Stock Shenzhen Inquiry
1g >97% 0 Out of Stock Hong Kong Inquiry
5g >97% 0 Out of Stock Beijing Inquiry

77901-52-1 / methyl 2-methoxy-6-nitrobenzoate

Standard CAS: 77901-52-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
77901-52-1
Multi CAS
No
Molecular Formula
C9H9NO5
Molecular Weight
211.170000
Exact Mass
211.048072
InChI
InChI=1S/C9H9NO5/c1-14-7-5-3-4-6(10(12)13)8(7)9(11)15-2/h3-5H,1-2H3
InChIKey
IKGPBKXTVWMPQY-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
Molar refractivity
50.99
TPSA
78.67

LogP / Solubility

WLOGP
1.39
MLOGP
1.22
XLogP3
0.7
Consensus LogP
1.1
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
Class (SILICOS-IT)
Moderately 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)
-3.02

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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