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CAS 1189458-99-8 5-M-TOLYLPYRIDIN-2-YLAMINE DIHYDROCHLORIDE molecular structure lightbox
CAS RN: 1189458-99-8

5-M-TOLYLPYRIDIN-2-YLAMINE DIHYDROCHLORIDE

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Batchno.20260214 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1189458-99-8
  • Purity/Analytical Methods: >99.0%
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1189458-99-8 / 5-(3-methylphenyl)pyridin-2-amine;dihydrochloride

5-(m-Tolyl)pyridin-2-amine dihydrochloride | 5-m-Tolylpyridin-2-ylamine dihydrochloride | 5-M-Tolylpyridin-2-ylamine DiHCl

Standard CAS: 1189458-99-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1189458-99-8
Multi CAS
No
Molecular Formula
C12H14Cl2N2
Molecular Weight
257.160000
Exact Mass
256.053404
SMILES
CC1=CC(=CC=C1)C2=CN=C(C=C2)N.Cl.Cl
InChI
InChI=1S/C12H12N2.2ClH/c1-9-3-2-4-10(7-9)11-5-6-12(13)14-8-11;;/h2-8H,1H3,(H2,13,14);2*1H
InChIKey
UCDJTOHSVIEJLP-UHFFFAOYSA-N
Synonyms
5-(m-Tolyl)pyridin-2-amine dihydrochloride 5-m-Tolylpyridin-2-ylamine dihydrochloride 5-M-Tolylpyridin-2-ylamine DiHCl MFCD06797797 5-(3-methylphenyl)pyridin-2-amine;dihydrochloride

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
73.32
TPSA
38.91

LogP / Solubility

WLOGP
3.48
MLOGP
3.07
XLogP3
3.48
Consensus LogP
3.34
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.82

Drug-likeness / Medicinal Chemistry

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

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