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CAS 113269-07-1 4-BroMo-5-nitrobenzene-1,2-diaMine molecular structure lightbox
CAS RN: 113269-07-1

4-BroMo-5-nitrobenzene-1,2-diaMine

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Batchno.20250216 25mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS113269-07-1
  • Purity/Analytical Methods: >99.0%
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113269-07-1 / 4-bromo-5-nitrobenzene-1,2-diamine

4-Bromo-5-nitrobenzene-1,2-diamine | DTXSID90764841 | RefChem:520211

Standard CAS: 113269-07-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113269-07-1
Multi CAS
No
Molecular Formula
C6H6BrN3O2
Molecular Weight
232.030000
Exact Mass
230.964340
SMILES
C1=C(C(=CC(=C1[N+](=O)[O-])Br)N)N
InChI
InChI=1S/C6H6BrN3O2/c7-3-1-4(8)5(9)2-6(3)10(11)12/h1-2H,8-9H2
InChIKey
XGXKPRVKQPWQOY-UHFFFAOYSA-N
Synonyms
4-Bromo-5-nitrobenzene-1,2-diamine DTXSID90764841 RefChem:520211 DTXCID80715584 103-280-3

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
49.62
TPSA
95.18

LogP / Solubility

WLOGP
1.52
MLOGP
1.34
XLogP3
1.1
Consensus LogP
1.32
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P333+P317, P362+P364, P403+P233, P405, and P501

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