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CAS 100948-83-2 1,3-Dichloro-5-Methoxy-2-nitrobenzene molecular structure lightbox
CAS RN: 100948-83-2

1,3-Dichloro-5-Methoxy-2-nitrobenzene

  • Product code: SSC-001725
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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: ≥95%
  • 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 100948-83-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

100948-83-2 / 1,3-dichloro-5-methoxy-2-nitrobenzene

1,3-dichloro-5-methoxy-2-nitrobenzene | DTXSID70401828 | RefChem:218443

Standard CAS: 100948-83-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100948-83-2
Multi CAS
No
Molecular Formula
C7H5Cl2NO3
Molecular Weight
222.020000
Exact Mass
220.964648
SMILES
COC1=CC(=C(C(=C1)Cl)[N+](=O)[O-])Cl
InChI
InChI=1S/C7H5Cl2NO3/c1-13-4-2-5(8)7(10(11)12)6(9)3-4/h2-3H,1H3
InChIKey
ZXJNASYUWVEBAH-UHFFFAOYSA-N
Synonyms
1,3-dichloro-5-methoxy-2-nitrobenzene DTXSID70401828 RefChem:218443 DTXCID10352683 1,3-Dichloro-5-methoxy-2-nitro-benzene

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
49.67
TPSA
52.37

LogP / Solubility

WLOGP
2.91
MLOGP
2.56
XLogP3
3
Consensus LogP
2.82
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly 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)
-2.01

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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