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R-3,4-Diaminobutyric acid 2HCl structure
R-3,4-Diaminobutyric acid 2HCl structure

R-3,4-Diaminobutyric acid 2HCl

Iupac Name:(3R)-3,4-diaminobutanoic acid;dihydrochloride
CAS No.: 141318-79-8
Molecular Weight:191.05628
Modify Date.: 2021-08-10 18:45
1. Names and Identifiers
1.1 Name
R-3,4-Diaminobutyric acid 2HCl
1.2 Synonyms

(3R)-3,4-diaminobutanoic acid,dihydrochloride (R)-3,4-diaminobutanoic acid dihydrochloride (R)-3,4-Diaminobutyric acid dihydrochloride R-3,4-Diaminobutyric acid 2HCl REF DUPL: R-3,4-Diaminobutyric acid 2HCl

1.3 CAS No.
141318-79-8
1.4 CID
10104008
1.5 Molecular Formula
C4H12Cl2N2O2 (isomer)
1.6 Inchi
InChI=1S/C4H10N2O2.2ClH/c5-2-3(6)1-4(7)8;;/h3H,1-2,5-6H2,(H,7,8);2*1H/t3-;;/m1../s1
1.7 InChkey
CYSOFTBXTQXELE-HWYNEVGZSA-N
1.8 Canonical Smiles
C(C(CN)N)C(=O)O.Cl.Cl
1.9 Isomers Smiles
C([C@H](CN)N)C(=O)O.Cl.Cl
2. Properties
3.1 Boiling point
328.1 °C at 760 mmHg
3.1 Flash Point
152.2 °C
3.1 Vapour pressure
3.83E-05mmHg at 25°C
3.1 Precise Quality
190.02800
3.1 PSA
89.34000
3.1 logP
1.75170
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight: 191.05628g/mol
  • Molecular Formula: C4H12Cl2N2O2
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 190.0275830
  • Monoisotopic Mass: 190.0275830
  • Complexity: 84.1
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 89.3
  • Heavy Atom Count: 10
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 3
6. Recommended Suppliers
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(R)-3,4-Diaminobutyric acid
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  • Products:Shanghai Hope Chem Co., Ltd. was founded in 2014 with registered capital of RMB 2 million Yuan.
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(R)-3,4-Diaminobutyric aciddihydrochloride
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Butanoic acid,3,4-diamino-, hydrochloride (1:2), (3R)-
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2019/09/20
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Butanoic acid,3,4-diamino-, hydrochloride (1:2), (3R)-
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2019/02/25
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(3R)-3,4-diaminobutanoic acid,dihydrochloride
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/04/01
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