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CAS 1116-54-7 N-Nitrosodiethanolamine molecular structure lightbox
CAS RN: 1116-54-7

N-Nitrosodiethanolamine

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250810 200mg / 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong, Hebei Inquiry
  • Product code: SSC-012224
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1116-54-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Shanghai Inquiry

1116-54-7 / N,N-bis(2-hydroxyethyl)nitrous amide

N-NITROSODIETHANOLAMINE | Ndela | Diethanolnitrosamine

Standard CAS: 1116-54-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1116-54-7
Multi CAS
Yes
Molecular Formula
C4H10N2O3
Molecular Weight
134.130000
Exact Mass
134.069142
SMILES
C(CO)N(CCO)N=O
InChI
InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2
InChIKey
YFCDLVPYFMHRQZ-UHFFFAOYSA-N
Synonyms
N-NITROSODIETHANOLAMINE Ndela Diethanolnitrosamine Nitrosodiethanolamine N,N-bis(2-hydroxyethyl)nitrous amide

Physical Properties

Boiling Point
237 °F at 1.5 mmHg (NTP, 1992) 114 °C at 1.4 mm Hg 237 °F at 1.5 mmHg
Density
1.28 (NTP, 1992) - Denser than water; will sink 1.28
Physical Description
N-nitrosodiethanolamine is a yellow to dark brown very viscous liquid with no distinct odor. (NTP, 1992) Light yellow liquid; [Merck Index] Yellow to dark brown very viscous liquid with no distinct odor.
Appearance
Light yellow oil Viscous yellow oil
State
Liquid
Storage Conditions
STORAGE PRECAUTIONS: You should protect this chemical from exposure to light. Keep the container tightly closed under an inert atmosphere, and store under refrigerated temperatures. (NTP, 1992) PRECAUTIONS FOR "CARCINOGENS": Storage site should be as close as practicable to lab in which carcinogens are to be used, so that only small quantities required for ... expt need to be carried. Carcinogens should be kept in only one section of cupboard, an explosion-proof refrigerator or freezer (depending on chemicophysical properties ...) that bears appropriate label. An inventory ... should be kept, showing quantity of carcinogen & date it was acquired. ... Facilities for dispensing ... should be contiguous to storage area. /Chemical Carcinogens/

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
31.54
TPSA
73.13

LogP / Solubility

WLOGP
-1.05
MLOGP
-0.93
XLogP3
-1.5
Consensus LogP
-1.16
Log S (ESOL)
0.32
Class (ESOL)
Highly soluble
Log S (Ali)
0.1
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
-0.26
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.28

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)
Health Hazard Flammable
Signal
Danger Warning
GHS Hazard Statements
H350: May cause cancer [Danger Carcinogenicity] H225 (30.1%): Highly Flammable liquid and vapor [Danger Flammable liquids] H350 (100%): May cause cancer [Danger Carcinogenicity] H225: Highly Flammable liquid and vapor [Danger Flammable liquids] H351: Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501 P203, P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P318, P370+P378, P403+P235, P405, and P501 P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501

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