CAS RN: 1989671-48-8
5-Methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
Product Availability
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3 package records3 with current stock1 grade group
- Product code: LINM901804
1989671-48-8 / 5-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
Basic Information
CAS
1989671-48-8
Multi CAS
No
Molecular Formula
C11H16ClN
Molecular Weight
197.700000
Exact Mass
197.097127
SMILES
CC1=C2CCCC(C2=CC=C1)N.Cl
InChI
InChI=1S/C11H15N.ClH/c1-8-4-2-6-10-9(8)5-3-7-11(10)12;/h2,4,6,11H,3,5,7,12H2,1H3;1H
InChIKey
TZMYJYRNPJFPHL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.29
TPSA
26.02
LogP / Solubility
WLOGP
2.75
MLOGP
2.42
XLogP3
2.75
Consensus LogP
2.64
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly 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)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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