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CAS 75115-28-5 3,4-Pyridinediamine,N3-(phenylmethyl)- molecular structure lightbox
CAS RN: 75115-28-5

3,4-Pyridinediamine,N3-(phenylmethyl)-

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260218 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS75115-28-5
  • Purity/Analytical Methods: >99.0%
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75115-28-5 / 3-N-benzylpyridine-3,4-diamine

Standard CAS: 75115-28-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
75115-28-5
Multi CAS
No
Molecular Formula
C12H13N3
Molecular Weight
199.250000
Exact Mass
199.110947
InChI
InChI=1S/C12H13N3/c13-11-6-7-14-9-12(11)15-8-10-4-2-1-3-5-10/h1-7,9,15H,8H2,(H2,13,14)
InChIKey
SELGUEJXCMDJLV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.42
TPSA
50.94

LogP / Solubility

WLOGP
2.28
MLOGP
2
XLogP3
1.6
Consensus LogP
1.96
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32

Drug-likeness / Medicinal Chemistry

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

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