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CAS 100953-52-4 N-(4-BroMo-phenyl)-benzene-1,2-diaMine molecular structure lightbox
CAS RN: 100953-52-4

N-(4-BroMo-phenyl)-benzene-1,2-diaMine

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251111 250mg / 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Guangdong 5-7 business days Inquiry
  • Product code: SSC-001729
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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: 5g
  • 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 100953-52-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

100953-52-4 / 2-N-(4-bromophenyl)benzene-1,2-diamine

N1-(4-bromophenyl)-1,2-benzenediamine | N1-(4-bromophenyl)benzene-1,2-diamine | N-(4-bromophenyl)-o-phenylenediamine

Standard CAS: 100953-52-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100953-52-4
Multi CAS
No
Molecular Formula
C12H11BrN2
Molecular Weight
263.130000
Exact Mass
262.010560
SMILES
C1=CC=C(C(=C1)N)NC2=CC=C(C=C2)Br
InChI
InChI=1S/C12H11BrN2/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14/h1-8,15H,14H2
InChIKey
LCLAHXCIHJAZIF-UHFFFAOYSA-N
Synonyms
N1-(4-bromophenyl)-1,2-benzenediamine N1-(4-bromophenyl)benzene-1,2-diamine N-(4-bromophenyl)-o-phenylenediamine N-(4-Bromo-phenyl)-benzene-1,2-diamine MFCD11201944

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
68.28
TPSA
38.05

LogP / Solubility

WLOGP
3.77
MLOGP
3.33
XLogP3
3.5
Consensus LogP
3.53
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.64

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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