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Methyl 2-(aminomethyl)pyridine-4-carboxylate hydrochloride

Methyl 2-(aminomethyl)pyridine-4-carboxylate hydrochloride

CAS No. :1072438-54-0MDL No. :MFCD09878665Formula :C8H11ClN2O2Boiling Point :No data availableLinear Structure Formula :

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CAS No. :1072438-54-0 Brand :Qitai
Formula :C8H11ClN2O2 M.W :202.64

Introduction

CAS No. :1072438-54-0 MDL No. :MFCD09878665
Formula : C8H11ClN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YYGVAWOBVTZCHF-UHFFFAOYSA-N
M.W : 202.64 Pubchem ID :44630654
Synonyms :

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.15
TPSA : 65.21 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.4
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : 0.13
Log Po/w (SILICOS-IT) : 0.8
Consensus Log Po/w : 0.46

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.49
Solubility : 6.53 mg/ml ; 0.0322 mol/l
Class : Very soluble
Log S (Ali) : -1.34
Solubility : 9.35 mg/ml ; 0.0462 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.14
Solubility : 1.47 mg/ml ; 0.00726 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68
Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338-P310 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram: