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CAS 186029-03-8 4-Pyridinemethanamine,alpha-ethyl-,(S)-(9CI) molecular structure lightbox
CAS RN: 186029-03-8

4-Pyridinemethanamine,alpha-ethyl-,(S)-(9CI)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250118 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS186029-03-8
  • Purity/Analytical Methods: >99.0%
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186029-03-8 / (1S)-1-pyridin-4-ylpropan-1-amine

Standard CAS: 186029-03-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
186029-03-8
Multi CAS
No
Molecular Formula
C8H12N2
Molecular Weight
136.190000
Exact Mass
136.100048
SMILES
CC[C@@H](C1=CC=NC=C1)N
InChI
InChI=1S/C8H12N2/c1-2-8(9)7-3-5-10-6-4-7/h3-6,8H,2,9H2,1H3/t8-/m0/s1
InChIKey
VGFZORUFTNLGLI-QMMMGPOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.46
TPSA
38.91

LogP / Solubility

WLOGP
1.49
MLOGP
1.3
XLogP3
0.6
Consensus LogP
1.13
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
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)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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