CAS 1803601-44-6 “””4-(Aminomethyl)-1-cyclohexene-1- carboxylic Acid, HCL form””” molecular structure

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CAS RN: 1803601-44-6

“””4-(Aminomethyl)-1-cyclohexene-1- carboxylic Acid, HCL form”””

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1803601-44-6 / 4-(aminomethyl)cyclohexene-1-carboxylic acid;hydrochloride

Standard CAS: 1803601-44-6 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

1803601-44-6

Multi CAS

Molecular Formula

C8H14ClNO2

Molecular Weight

191.650000

Exact Mass

191.071306

SMILES

C1CC(=CCC1CN)C(=O)O.Cl

InChI

InChI=1S/C8H13NO2.ClH/c9-5-6-1-3-7(4-2-6)8(10)11;/h3,6H,1-2,4-5,9H2,(H,10,11);1H

InChIKey

SHWMZVMUXHCXSI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

0.62

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

49.36

TPSA

63.32

LogP / Solubility

WLOGP

1.18

MLOGP

1.04

XLogP3

1.18

Consensus LogP

1.13

Log S (ESOL)

-1.64

Class (ESOL)

Soluble

Log S (Ali)

-1.98

Class (Ali)

Soluble

Log S (SILICOS-IT)

-2.12

Class (SILICOS-IT)

Moderately soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-3.05

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statement Codes

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501