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CAS 107100-00-5 3-bromo-N1,N1-dimethylbenzene-1,4-diamine molecular structure lightbox
CAS RN: 107100-00-5

3-bromo-N1,N1-dimethylbenzene-1,4-diamine

  • Product code: SSC-008556
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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: 1g
  • Available purity: ≥95%
  • 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 107100-00-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

107100-00-5 / 2-bromo-4-N,4-N-dimethylbenzene-1,4-diamine

3-Bromo-N1,N1-dimethylbenzene-1,4-diamine | 2-bromo-4-(dimethylamino)aniline | 2-bromo-4-N,4-N-dimethylbenzene-1,4-diamine

Standard CAS: 107100-00-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
107100-00-5
Multi CAS
No
Molecular Formula
C8H11BrN2
Molecular Weight
215.090000
Exact Mass
214.010560
SMILES
CN(C)C1=CC(=C(C=C1)N)Br
InChI
InChI=1S/C8H11BrN2/c1-11(2)6-3-4-8(10)7(9)5-6/h3-5H,10H2,1-2H3
InChIKey
RVHAMISQAPJLHG-UHFFFAOYSA-N
Synonyms
3-Bromo-N1,N1-dimethylbenzene-1,4-diamine 2-bromo-4-(dimethylamino)aniline 2-bromo-4-N,4-N-dimethylbenzene-1,4-diamine MFCD24231334 SCHEMBL23885550

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.88
TPSA
29.26

LogP / Solubility

WLOGP
2.1
MLOGP
1.85
XLogP3
2.1
Consensus LogP
2.02
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately 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)
-2.54

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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