CAS RN: 18328-90-0
N-Ethylmethallylamine
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS18328-90-0
- Purity/Analytical Methods: >99.0%
18328-90-0 / N-ethyl-2-methylprop-2-en-1-amine
Basic Information
CAS
18328-90-0
Multi CAS
No
Molecular Formula
C6H13N
Molecular Weight
99.170000
Exact Mass
99.104799
SMILES
CCNCC(=C)C
InChI
InChI=1S/C6H13N/c1-4-7-5-6(2)3/h7H,2,4-5H2,1,3H3
InChIKey
AXTLFVLHXSDZOW-UHFFFAOYSA-N
Physical Properties
Physical Description
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
33.36
TPSA
12.03
LogP / Solubility
WLOGP
1.17
MLOGP
1.02
XLogP3
1.4
Consensus LogP
1.2
Log S (ESOL)
-1
Class (ESOL)
Very soluble
Log S (Ali)
-1.22
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
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)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Flammable
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H225 (88.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]
H302 (86.7%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (86.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H314 (88.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H332 (86.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P370+P378, P403+P235, P405, and P501
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