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(R,S)-N-NITROSOANABASINE

(R,S)-N-NITROSOANABASINE structure

CAS No:
37620-20-5
Formula:
C10H13N3O
Chemical Name:
(R,S)-N-NITROSOANABASINE
Synonyms:
(R,S)-N-NITROSOANABASINE;(R,S)-NAB;1-Nitroso-2-(3-pyridyl)piperidine;3-(1-Nitroso-2-piperidinyl)pyridine;1-Nitroso-2-(3-pyridyl)piperidine, 3-(1-Nitroso-2-piperidinyl)pyridine, NAB;N-Nitrosoanabasine,1-Nitroso-2-(3-pyridyl)piperidine, 3-(1-Nitroso-2-piperidinyl)pyridine, NAB;N-Nitrosoanabasine HCl;Piperidine, 1-nitroso-2-(3-pyridyl)-
Categories:
Analytical Chemistry > Standard

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Description

Yellow Oil

N'-Nitrosoanabasine is a citraconoyl group.

(R,S)-N-NITROSOANABASINE Basic Attributes

Molecular Weight：

191.23

Exact Mass：

191.23

DSSTox ID：

DTXSID3021019

HScode：

29333990

Characteristics

PSA：

45.6

XLogP3：

0.49

Density：

1.24±0.1 g/cm3(Predicted)

Boiling Point：

165-170 °C(Press: 3 Torr)

Flash Point：

183.8±25.9 °C

Refractive Index：

1.625

Storage Conditions：

-20°C Freezer

PKA：

5.49±0.12(Predicted)

Critical Temperature & Pressure：

-20°C Freezer

Safety Information

Transport codes：

UN28106.1/PG3

wgk germany：

hazard class code：

safety instructions：

Marks：

Precautionary statement(s)：

P301 + P310

Hazard Statements：

RIDADR：

UN2810 6.1/PG 3

GHS Classification：

|Danger|H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]|P264, P270, P301+P310, P321, P330, P405, and P501|Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L Inventory.

Drug Information

Metabolism/Metabolites：

N'-nitrosoanabasine has known human metabolites that include N'-nitrosoanabasine, N-glucuronide.

MeSH Entry Terms：

N'-nitrosoanabasine

(R,S)-N-NITROSOANABASINE Use and Manufacturing

A metabolite of tobacco, a specific N-nitrosamines. Shows mutagenic effects; a potent esophageal carcinogen

Computed Properties

Molecular Weight:191.23
XLogP3:1.5
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:191.105862047
Monoisotopic Mass:191.105862047
Topological Polar Surface Area:45.6
Heavy Atom Count:14
Complexity:198
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes