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CAS 169205-78-1 N4-(3-Bromophenyl)quinazoline-4,6-diamine molecular structure lightbox
CAS RN: 169205-78-1

N4-(3-Bromophenyl)quinazoline-4,6-diamine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250621 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: ICTB5416
  • Purity/Analytical Methods: >98.0%(HPLC)
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169205-78-1 / 4-N-(3-bromophenyl)quinazoline-4,6-diamine

Standard CAS: 169205-78-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
169205-78-1
Multi CAS
No
Molecular Formula
C14H11BrN4
Molecular Weight
315.170000
Exact Mass
314.016710
SMILES
C1=CC(=CC(=C1)Br)NC2=NC=NC3=C2C=C(C=C3)N
InChI
InChI=1S/C14H11BrN4/c15-9-2-1-3-11(6-9)19-14-12-7-10(16)4-5-13(12)17-8-18-14/h1-8H,16H2,(H,17,18,19)
InChIKey
IZQHULBHKPGOAP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
16
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
81.38
TPSA
63.83

LogP / Solubility

WLOGP
3.72
MLOGP
3.29
XLogP3
3.4
Consensus LogP
3.47
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2

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)
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

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