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CAS 6247-00-3 N,N-DIALLYLANILINE molecular structure lightbox
CAS RN: 6247-00-3

N,N-DIALLYLANILINE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250730 1g / 5g / 25g Confirm by inquiry Shanghai, Guangdong Inquiry
  • Product code: starshine_CAS6247-00-3
  • Purity/Analytical Methods: >99.0%
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6247-00-3 / N,N-bis(prop-2-enyl)aniline

Standard CAS: 6247-00-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6247-00-3
Multi CAS
Yes
Molecular Formula
C12H15N
Molecular Weight
173.250000
Exact Mass
173.120449
InChI
InChI=1S/C12H15N/c1-3-10-13(11-4-2)12-8-6-5-7-9-12/h3-9H,1-2,10-11H2
InChIKey
CJIPLMHXHKPZGM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
59.05
TPSA
3.24

LogP / Solubility

WLOGP
2.87
MLOGP
2.52
XLogP3
3.3
Consensus LogP
2.9
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-1.74

Drug-likeness / Medicinal Chemistry

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

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