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CAS 1032903-50-6 1-Chloro-5-isopropoxy-2-methyl-4-nitrobenzene molecular structure lightbox
CAS RN: 1032903-50-6

1-Chloro-5-isopropoxy-2-methyl-4-nitrobenzene

  • Product code: SSC-004741
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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: 25g
  • 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 1032903-50-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Hong Kong Inquiry

1032903-50-6 / 1-chloro-2-methyl-4-nitro-5-propan-2-yloxybenzene

1-CHLORO-5-ISOPROPOXY-2-METHYL-4-NITROBENZENE | 1-chloro-2-methyl-4-nitro-5-propan-2-yloxybenzene | 1-chloro-2-methyl-4-nitro-5-(propan-2-yloxy)benzene

Standard CAS: 1032903-50-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1032903-50-6
Multi CAS
No
Molecular Formula
C10H12ClNO3
Molecular Weight
229.660000
Exact Mass
229.050571
SMILES
CC1=CC(=C(C=C1Cl)OC(C)C)[N+](=O)[O-]
InChI
InChI=1S/C10H12ClNO3/c1-6(2)15-10-5-8(11)7(3)4-9(10)12(13)14/h4-6H,1-3H3
InChIKey
BXIHEXKVDALKGM-UHFFFAOYSA-N
Synonyms
1-CHLORO-5-ISOPROPOXY-2-METHYL-4-NITROBENZENE 1-chloro-2-methyl-4-nitro-5-propan-2-yloxybenzene 1-chloro-2-methyl-4-nitro-5-(propan-2-yloxy)benzene MFCD11499001 2-Chloro-4-Isopropoxy-5-Nitrotoluene

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
58.61
TPSA
52.37

LogP / Solubility

WLOGP
3.34
MLOGP
2.95
XLogP3
3.5
Consensus LogP
3.26
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly 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)
-1.75

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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