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CAS 1078136-88-5 (4-Bromo-2-methyl-6-nitro-phenyl)-methyl-amine molecular structure lightbox
CAS RN: 1078136-88-5

(4-Bromo-2-methyl-6-nitro-phenyl)-methyl-amine

  • Product code: SSC-009184
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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 1078136-88-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1078136-88-5 / 4-bromo-N,2-dimethyl-6-nitroaniline

(4-bromo-2-methyl-6-nitro-phenyl)-methyl-amine | 4-bromo-N,2-dimethyl-6-nitroaniline | MFCD12913706

Standard CAS: 1078136-88-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1078136-88-5
Multi CAS
No
Molecular Formula
C8H9BrN2O2
Molecular Weight
245.070000
Exact Mass
243.984740
SMILES
CC1=CC(=CC(=C1NC)[N+](=O)[O-])Br
InChI
InChI=1S/C8H9BrN2O2/c1-5-3-6(9)4-7(11(12)13)8(5)10-2/h3-4,10H,1-2H3
InChIKey
BBFHMZIXRHHXHT-UHFFFAOYSA-N
Synonyms
(4-bromo-2-methyl-6-nitro-phenyl)-methyl-amine 4-bromo-N,2-dimethyl-6-nitroaniline MFCD12913706 SCHEMBL1285214 SCHEMBL28255278

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.08
TPSA
55.17

LogP / Solubility

WLOGP
2.71
MLOGP
2.39
XLogP3
3.3
Consensus LogP
2.8
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
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)
-2.29

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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