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CAS 102169-99-3 2-broMo-4-Methyl-5-nitrobenzenaMine molecular structure lightbox
CAS RN: 102169-99-3

2-broMo-4-Methyl-5-nitrobenzenaMine

  • Product code: SSC-003435
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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, 10g, 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 12
  • 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 102169-99-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 1 In Stock Shenzhen Inquiry
0.1g ≥95% 1 In Stock Shanghai Inquiry
0.25g -- 1 In Stock Shanghai Inquiry
0.25g ≥95% 1 In Stock Beijing Inquiry
1g -- 1 In Stock Beijing Inquiry
1g ≥95% 1 In Stock Hong Kong Inquiry
5g -- 1 In Stock Beijing Inquiry
5g ≥95% 1 In Stock Shenzhen Inquiry
10g -- 1 In Stock Shanghai Inquiry
10g ≥95% 1 In Stock Shanghai Inquiry
25g -- 1 In Stock Shenzhen Inquiry
25g ≥95% 1 In Stock Shanghai Inquiry

102169-99-3 / 2-bromo-4-methyl-5-nitroaniline

2-bromo-4-methyl-5-nitroaniline | 2-bromo-4-methyl-5-nitrobenzenamine | DTXSID90474771

Standard CAS: 102169-99-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102169-99-3
Multi CAS
No
Molecular Formula
C7H7BrN2O2
Molecular Weight
231.050000
Exact Mass
229.969090
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])N)Br
InChI
InChI=1S/C7H7BrN2O2/c1-4-2-5(8)6(9)3-7(4)10(11)12/h2-3H,9H2,1H3
InChIKey
MZYLMACPWDPBQN-UHFFFAOYSA-N
Synonyms
2-bromo-4-methyl-5-nitroaniline 2-bromo-4-methyl-5-nitrobenzenamine DTXSID90474771 RefChem:466596 DTXCID30425585

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.95
TPSA
69.16

LogP / Solubility

WLOGP
2.25
MLOGP
1.98
XLogP3
2.1
Consensus LogP
2.11
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.15
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)
-2.53

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501

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