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CAS 215589-37-0 Benzenamine, 2-ethynyl-4-methyl- (9CI) molecular structure lightbox
CAS RN: 215589-37-0

Benzenamine, 2-ethynyl-4-methyl- (9CI)

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260627 1g In stock Inquiry
Batchno.20250418 250mg In stock Inquiry
Batchno.20260609 5g In stock Inquiry
  • Product code: starshine_CAS215589-37-0
  • Purity/Analytical Methods: >99.0%
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215589-37-0 / 2-ethynyl-4-methylaniline

Standard CAS: 215589-37-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
215589-37-0
Multi CAS
No
Molecular Formula
C9H9N
Molecular Weight
131.170000
Exact Mass
131.073499
SMILES
CC1=CC(=C(C=C1)N)C#C
InChI
InChI=1S/C9H9N/c1-3-8-6-7(2)4-5-9(8)10/h1,4-6H,10H2,2H3
InChIKey
VCOACWPANOYCBP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.53
TPSA
26.02

LogP / Solubility

WLOGP
1.56
MLOGP
1.36
XLogP3
1.6
Consensus LogP
1.51
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
Class (SILICOS-IT)
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)
-2.41

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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