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Propanenitrile, 3-amino-, (2E)-2-butenedioate (2:1)

Propanenitrile, 3-amino-, (2E)-2-butenedioate (2:1) structure

CAS No:
2079-89-2
Formula:
C4H4O4.2C3H6N2
Chemical Name:
Propanenitrile, 3-amino-, (2E)-2-butenedioate (2:1)
Synonyms:
Propanenitrile,3-amino-,(2E)-2-butenedioate (2:1);Propionitrile,3-amino-,fumarate (2:1);Propanenitrile,3-amino-,(E)-2-butenedioate (2:1);Fumaric acid,salt with 3-aminopropionitrile;Di-β-aminopropionitrile fumarate;β-Aminopropionitrile fumarate;3-Aminopropionitrile fumarate (2:1);β-Ammoniumpropionitrile hemifumarate;3-Aminopropanenitrile hemifumarate;1202867-06-8;1218900-68-5

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Description

3-Aminopropionitrile fumarate (2:1) is a lathyrogen which inhibits crosslinking of collagen.

Propanenitrile, 3-amino-, (2E)-2-butenedioate (2:1) Basic Attributes

Molecular Weight：

186.17

Exact Mass：

186.064056

BRN：

3573532

EC Number：

218-208-7

DSSTox ID：

DTXSID0045751

HScode：

2926909090

Characteristics

PSA：

124.41000

XLogP3：

0.27088

Appearance：

White Crystalline Powder

Melting Point：

177 °C (dec.)(lit.)

Boiling Point：

355.5ºC at 760 mmHg

Flash Point：

183ºC

Water Solubility：

H2O: almost transparency

Storage Conditions：

-20°C

Vapor Pressure：

5.19E-06mmHg at 25°C

Toxicity：

Oral-ratLDL0: 800 mg/kg; Abdominal cavity-mouse LD50: 5362 mg/kg

Flammability characteristics：

Flammable; generates toxic nitrogen oxides and cyanide fumes when exposed to heat

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

safety instructions：

53-45

RTECS Number：

UG0700000

Marks：

Storage features：

Warehouse ventilated, low temperature and dry

Precautionary statement(s)：

P201-P308 + P313

Hazard Statements：

H360

GHS Classification：

|Danger|H360 (90.7%): May damage fertility or the unborn child [Danger Reproductive toxicity]|P201, P202, P281, P308+P313, P405, and P501|Aggregated GHS information provided by 43 companies from 3 notifications to the ECHA C&L Inventory.

Toxicity

Toxicity class：

moderately toxic

Propanenitrile, 3-amino-, (2E)-2-butenedioate (2:1) Use and Manufacturing

Manufacturing Info：

Propanenitrile, 3-amino-, (2E)-2-butenedioate (2:1): ACTIVE

Computed Properties

Molecular Weight:256.26
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:4
Exact Mass:256.11715500
Monoisotopic Mass:256.11715500
Topological Polar Surface Area:174
Heavy Atom Count:18
Complexity:168
Undefined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:3
Compound Is Canonicalized:Yes

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3-Aminopropionitrile fumarate

CAS No.: 2079-89-2

Content: 99.00%

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Guide of Propanenitrile, 3-amino-, (2E)-2-butenedioate (2:1)

Description
Basic Attributes
Characteristics
Safety Information
Toxicity
Use and Manufacturing
Computed Properties
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Propanenitrile, 3-amino-, (2E)-2-butenedioate (2:1)

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