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CAS 1369904-13-1 Benzenamine, 3-bromo-4-iodo-N,N-dimethyl- molecular structure lightbox
CAS RN: 1369904-13-1

Benzenamine, 3-bromo-4-iodo-N,N-dimethyl-

  • Product code: SSC-046453
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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: 6
  • 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 1369904-13-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Shanghai Inquiry
0.25g ≥95% 5 In Stock Shanghai Inquiry
1g ≥95% 5 In Stock Beijing Inquiry
5g ≥95% 5 In Stock Shanghai Inquiry
10g ≥95% 5 In Stock Shanghai Inquiry
25g ≥95% 5 In Stock Shanghai Inquiry

1369904-13-1 / 3-bromo-4-iodo-N,N-dimethylaniline

Standard CAS: 1369904-13-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1369904-13-1
Multi CAS
No
Molecular Formula
C8H9BrIN
Molecular Weight
325.970000
Exact Mass
324.896310
SMILES
CN(C)C1=CC(=C(C=C1)I)Br
InChI
InChI=1S/C8H9BrIN/c1-11(2)6-3-4-8(10)7(9)5-6/h3-5H,1-2H3
InChIKey
IGTSETQHMXTZQV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
61.19
TPSA
3.24

LogP / Solubility

WLOGP
3.12
MLOGP
2.76
XLogP3
3.4
Consensus LogP
3.09
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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