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CAS 30551-89-4 POLY(ALLYLAMINE) molecular structure lightbox
CAS RN: 30551-89-4

POLY(ALLYLAMINE)

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  • Product code: starshine_CAS30551-89-4
  • Purity/Analytical Methods: >99.0%
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30551-89-4 / prop-2-en-1-amine

Standard CAS: 30551-89-4 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
30551-89-4
Multi CAS
No
Molecular Formula
C3H7N
Molecular Weight
57.090000
Exact Mass
57.057849
InChI
InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2
InChIKey
VVJKKWFAADXIJK-UHFFFAOYSA-N

Physical Properties

Melting Point
-126 °F (NTP, 1992) -88.2 °C -88 °C
Boiling Point
131 to 136 °F at 760 mmHg (EPA, 1998) 53.5 °C 52-53 °C
Density
0.76 at 68 °F (EPA, 1998) - Less dense than water; will float 0.760 at 20 °C/20 °C Relative density (water = 1): 0.8
Physical Description
Allylamine appears as a colorless to light yellow colored liquid with a strong ammonia-like odor. Less dense than water. Vapors are heavier than air. Toxic by inhalation, ingestion and skin absorption. Irritates skin, eyes and mucous membranes. Flash point below 0 °F. Boiling point 130 °F. Used to make pharmaceuticals and other chemicals. Liquid Colorless to light-yellow liquid with a strong ammonia-like odor; [CHEMINFO] COLOURLESS-TO-YELLOW LIQUID WITH PUNGENT ODOUR.
Appearance
Colorless to light yellow liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
4
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
19.25
TPSA
26.02

LogP / Solubility

WLOGP
0.13
MLOGP
0.1
XLogP3
0.1
Consensus LogP
0.11
Log S (ESOL)
-0.21
Class (ESOL)
Very soluble
Log S (Ali)
-0.12
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.26
Class (SILICOS-IT)
Very 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)
-2.98

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

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