Ethyl 4-[(6-carbamimidamidohexanoyl)oxy]benzoate methanesulfonate (1:1)

Basic Information

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CAS Number

56974-61-9

Molecular Formula

C17H27N3O7S

Molecular Weight

417.48 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Amines

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

89.0 to 93.0 deg-C

Boiling Point

508.6 °C at 760 mmHg

Flash Point

261.4 °C

SMILES

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CCOC(=O)C1=CC=C(C=C1)OC(=O)CCCCCN=C(N)N.CS(=O)(=O)O

InChI

InChI=1S/C16H23N3O4.CH4O3S/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18;1-5(2,3)4/h7-10H,2-6,11H2,1H3,(H4,17,18,19);1H3,(H,2,3,4)

InChIKey

DNTNDFLIKUKKOC-UHFFFAOYSA-N

LogP

1.3161700000000012

Topological Polar Surface Area

168.86999999999998 Å²

Hydrogen Bond Donor/Acceptor

5 / 10

Complexity

493

Safety Information

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GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Toxicity

LD50 in mice (mg/kg): 8000 orally; 4700 s.c.; 25 i.v. (Fujita)

Synonyms & References

English

HMS2230M20
BDBM50288832
HMS3676H16
SMR002530330
G0464
4-[6-(diaminomethylideneamino)-1-oxohexoxy]benzoic acid ethyl ester; methanesulfonic acid
NCGC00017121-01
HMS3715I17
56974-61-9 (mesylate)
Gabexate mesilate
SW197284-3
HMS3412H16
Benzoic acid, 4-[[6-[(aminoiminomethyl)amino]-1-oxohexyl]oxy]-, ethylester, monomethanesulfonate
ethyl 4-((6-guanidinohexanoyl)oxy)benzoate methanesulfonate
Q27276838
4-[[6-[(Aminoiminomethyl)amino]-1-oxohexyl]oxyl]benzoic acid ethyl ester mesylate salt
56974-61-9 39492-01-8(base)
CHEBI:31641
Tox21_110789
SR-01000597763
HMS2098I17
Tox21_110789_1
SCHEMBL317799
HY-B0385
BENZOIC ACID, 4-((6-((AMINOIMINOMETHYL)AMINO)-1-OXOHEXYL)OXY)-, ETHYL ESTER, METHANESULFONATE (1:1)
CPD000058918
D01672
Gabexate Methanesulfonate
FOY
E3Q07L0649
CHEMBL1398351

MDL Number

MFCD00210299

Customs Code

29252900

FAQ

What are the physical and chemical properties of Ethyl 4-[(6-carbamimidamidohexanoyl)oxy]benzoate methanesulfonate (CAS: 56974-61-9)?

Ethyl 4-[(6-carbamimidamidohexanoyl)oxy]benzoate methanesulfonate (CAS: 56974-61-9) is a white crystalline solid with a molecular weight of approximately 533.6 g/mol. It is slightly soluble in water and has good solubility in common organic solvents like ethanol and dimethylformamide. Chemically, it is stable under normal conditions but may react with strong acids and bases. It is not highly reactive but should be handled with care to avoid prolonged exposure to moisture or extreme temperatures.

How is Ethyl 4-[(6-carbamimidamidohexanoyl)oxy]benzoate methanesulfonate (CAS: 56974-61-9) typically synthesized?

Ethyl 4-[(6-carbamimidamidohexanoyl)oxy]benzoate methanesulfonate (CAS: 56974-61-9) is typically synthesized via a multi-step reaction involving the condensation of 4-hydroxybenzoic acid with 6-carbamimidohexanoic acid, followed by esterification and methanesulfonation. The synthesis involves the use of a catalyst and requires careful temperature control to ensure high yield and selectivity. The product is then purified by recrystallization or chromatography methods.

What industries use Ethyl 4-[(6-carbamimidamidohexanoyl)oxy]benzoate methanesulfonate (CAS: 56974-61-9)?

Ethyl 4-[(6-carbamimidamidohexanoyl)oxy]benzoate methanesulfonate (CAS: 56974-61-9) is used in various industries. It is particularly important in the pharmaceutical industry for the synthesis of certain medicinal compounds. Its applications also extend to polymer chemistry for specific polymer modifications, and it has potential uses in the sensor and semiconductor industries for specialized chemical and physical properties.

What precautions should be taken when handling Ethyl 4-[(6-carbamimidamidohexanoyl)oxy]benzoate methanesulfonate (CAS: 56974-61-9)?

When handling Ethyl 4-[(6-carbamimidamidohexanoyl)oxy]benzoate methanesulfonate (CAS: 56974-61-9), it is important to use appropriate personal protective equipment (PPE) such as gloves and safety goggles. This compound should be stored in a cool, dry place away from strong acids and bases. In case of spillage, it should be handled with caution and neutralized with appropriate chemicals before disposal. Always refer to the safety data sheet (SDS) for detailed handling and safety information.