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CAS 1150617-53-0 BenzenaMine, 3-broMo-N-Methyl-2-nitro- molecular structure lightbox
CAS RN: 1150617-53-0

BenzenaMine, 3-broMo-N-Methyl-2-nitro-

  • Product code: SSC-014770
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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: >95%
  • Inventory rows with stock: 4
  • 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 1150617-53-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Beijing Inquiry
0.25g >95% 2 In Stock Beijing Inquiry
1g >95% 2 In Stock Shanghai Inquiry
5g >95% 2 In Stock Shenzhen Inquiry

1150617-53-0 / 3-bromo-N-methyl-2-nitroaniline

3-bromo-N-methyl-2-nitroaniline | 3-bromo-N-methyl-2-nitrobenzenamine | MFCD12024389

Standard CAS: 1150617-53-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1150617-53-0
Multi CAS
Yes
Molecular Formula
C7H7BrN2O2
Molecular Weight
231.050000
Exact Mass
229.969090
SMILES
CNC1=C(C(=CC=C1)Br)[N+](=O)[O-]
InChI
InChI=1S/C7H7BrN2O2/c1-9-6-4-2-3-5(8)7(6)10(11)12/h2-4,9H,1H3
InChIKey
CSEVRXHXBSVRQN-UHFFFAOYSA-N
Synonyms
3-bromo-N-methyl-2-nitroaniline 3-bromo-N-methyl-2-nitrobenzenamine MFCD12024389 Benzenamine, 3-bromo-N-methyl-2-nitro- SCHEMBL7881974

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.34
TPSA
55.17

LogP / Solubility

WLOGP
2.4
MLOGP
2.11
XLogP3
3
Consensus LogP
2.5
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
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)
-2.43

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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