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CAS 120739-89-1 3-Pyridinamine,N,6-dimethyl-(9CI) molecular structure lightbox
CAS RN: 120739-89-1

3-Pyridinamine,N,6-dimethyl-(9CI)

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  • Product code: starshine_CAS120739-89-1
  • Purity/Analytical Methods: >99.0%
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120739-89-1 / N,6-dimethylpyridin-3-amine

N,6-dimethylpyridin-3-amine | RefChem:821543 | 852-382-0

Standard CAS: 120739-89-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
120739-89-1
Multi CAS
No
Molecular Formula
C7H10N2
Molecular Weight
122.170000
Exact Mass
122.084398
SMILES
CC1=NC=C(C=C1)NC
InChI
InChI=1S/C7H10N2/c1-6-3-4-7(8-2)5-9-6/h3-5,8H,1-2H3
InChIKey
LVDLXEFCWOMUGO-UHFFFAOYSA-N
Synonyms
N,6-dimethylpyridin-3-amine RefChem:821543 852-382-0 3-Pyridinamine,N,6-dimethyl-(9CI) N,6-dimethyl-3-pyridinamine

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.52
TPSA
24.92

LogP / Solubility

WLOGP
1.43
MLOGP
1.25
XLogP3
1.2
Consensus LogP
1.29
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
Class (SILICOS-IT)
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)
-2.45

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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