CAS RN: 14275-09-3
4-Bromo-N,N,3,5-tetramethylaniline
Product Availability
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2 package records1 with current stock1 grade group
- Product code: ICTB3070
- Purity/Analytical Methods: >98.0%(GC)
14275-09-3 / 4-bromo-N,N,3,5-tetramethylaniline
Basic Information
CAS
14275-09-3
Multi CAS
No
Molecular Formula
C10H14BrN
Molecular Weight
228.130000
Exact Mass
227.030960
SMILES
CC1=CC(=CC(=C1Br)C)N(C)C
InChI
InChI=1S/C10H14BrN/c1-7-5-9(12(3)4)6-8(2)10(7)11/h5-6H,1-4H3
InChIKey
AQJHDBKXJXXDKV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
57.94
TPSA
3.24
LogP / Solubility
WLOGP
3.13
MLOGP
2.76
XLogP3
3.5
Consensus LogP
3.13
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
