Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 25g
- Available purity: ≥97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
930-55-2 / 1-nitrosopyrrolidine
Basic Information
CAS
930-55-2
Multi CAS
No
Molecular Formula
C4H8N2O
Molecular Weight
100.120000
Exact Mass
100.063663
InChI
InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2
InChIKey
WNYADZVDBIBLJJ-UHFFFAOYSA-N
Physical Properties
Boiling Point
417 °F at 760 mmHg (NTP, 1992)
214 °C
BP: 104-106 °C at 20 mm Hg
417 °F
Density
1.085 at 68 °F (NTP, 1992) - Denser than water; will sink
1.085 g/cu cm at 25 °C
1.085
Physical Description
N-nitrosopyrrolidine is a yellow liquid found in certain food products and tobacco smoke. Probably a carcinogen.
Yellow liquid; [Merck Index] Deep yellow-green clear liquid;
Yellow liquid.
Appearance
Yellow liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
26.6
TPSA
32.67
LogP / Solubility
WLOGP
0.76
MLOGP
0.66
XLogP3
-0.2
Consensus LogP
0.41
Log S (ESOL)
-0.88
Class (ESOL)
Very soluble
Log S (Ali)
-0.93
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.06
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)
-2.79
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
