R-3,4-Diaminobutyric acid 2HCl structure

3D Mol Similar

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

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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

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4. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

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

Global8SuppliersView all >>

GL Biochem (Shanghai) Ltd. Audited Suppliers

Products:Peptides; Amino acids and derivates;Antibodies
Tel:86-21-15301650010

(R)-3,4-Diaminobutyric acid

Purity:99%Packing: 200kg/bag FOB
Price: 1,600 USD/gram
Time: 2021/02/02

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Shanghai Hope Chem Co., Ltd. Audited Suppliers

Products:Shanghai Hope Chem Co., Ltd. was founded in 2014 with registered capital of RMB 2 million Yuan.
Tel:86-21-61723543

(R)-3,4-Diaminobutyric aciddihydrochloride

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2018/11/21

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SHANGHAI HANHONG CHEMICAL CO.,LTD. Audited Suppliers

Products:L-tert-Leucine/20859-02-3,D-Phenylalanine 673-06-3, D-Proline/344-25-2,D-Tryptophan 153-94-6,D-Valine 640-68-6,D-Norvaline 2013-12-9,D-Alanine 338-69-2,D-Arginine
Tel:0086-021-64541543

Butanoic acid,3,4-diamino-, hydrochloride (1:2), (3R)-

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2019/09/20

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Nanjing Derno Pharmaceutical Technology Co.,Ltd.

Tel:+86-25-85057128

Butanoic acid,3,4-diamino-, hydrochloride (1:2), (3R)-

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2019/02/25

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SHANGHAI XIUMEI NEW MATERIAL CO.,LTD Manufacturer

Tel:

(3R)-3,4-diaminobutanoic acid,dihydrochloride

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2019/04/01

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