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CAS 101580-96-5 2-Chloro-4-methyl-5-nitro-benzoic acid molecular structure lightbox
CAS RN: 101580-96-5

2-Chloro-4-methyl-5-nitro-benzoic acid

  • Product code: SSC-002400
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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: 0.25g, 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 101580-96-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 1 In Stock Shanghai Inquiry
1g >97% 1 In Stock Hong Kong Inquiry
5g >97% 0 Out of Stock Beijing Inquiry

101580-96-5 / 2-chloro-4-methyl-5-nitrobenzoic acid

2-chloro-4-methyl-5-nitrobenzoic acid | 2-Chloro-4-methyl-5-nitro-benzoic acid | MFCD27940870

Standard CAS: 101580-96-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101580-96-5
Multi CAS
No
Molecular Formula
C8H6ClNO4
Molecular Weight
215.590000
Exact Mass
214.998535
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)Cl
InChI
InChI=1S/C8H6ClNO4/c1-4-2-6(9)5(8(11)12)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)
InChIKey
QVOBSRFDFRRCNC-UHFFFAOYSA-N
Synonyms
2-chloro-4-methyl-5-nitrobenzoic acid 2-Chloro-4-methyl-5-nitro-benzoic acid MFCD27940870 SCHEMBL1787646 QVOBSRFDFRRCNC-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
3
H-bond donors
1
Molar refractivity
49.8
TPSA
80.44

LogP / Solubility

WLOGP
2.25
MLOGP
1.99
XLogP3
2.3
Consensus LogP
2.18
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly 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)
-2.43

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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