CAS 94367-35-8 l-methionine 7-amido-4-methylcoumarin trifluoroacetate salt (HCID 2733804)

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Basic information

CAS: 94367-35-8
Standard SMILES: CSCC[C@H](N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1.O=C(O)C(F)(F)F
InChIKey: VSAUWUJWXBUSEU-YDALLXLXSA-N
Molecular formula: C17H19F3N2O5S
Average molar mass: 420.4 g/mol
Monoisotopic mass: 420.09667737

Names & identifiers

Preferred name: l-methionine 7-amido-4-methylcoumarin trifluoroacetate salt
IUPAC: (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-methylsulfanylbutanamide;2,2,2-trifluoroacetic acid
English name: L-Methionine 4-methyl-7-coumarinylamide trifluoroacetate
Molecular formula: C15H18N2O3S.C2HF3O2
Molecular weight: 420.41

Names & synonyms

L-Methionine 7-amido-4-methylcoumarin trifluoroacetate saltRefChem:797227621-053-194367-35-8(S)-2-Amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)-4-(methylthio)butanamide 2,2,2-trifluoroacetateMFCD00210065L-Methionine 7-amido-4-methylcoumarin trifluoroacetateH-Met-AMC(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-methylsulfanylbutanamide;2,2,2-trifluoroacetic acidC17H19F3N2O5SL-Methionine 7-amido-4-methylcoumarin, trifluoroacetate saltorb2940805

Show more names

H-MET-AMC TFAH-L-Met-AMC*TFAL-Methionine 7-H-Met-AMC, Calpain substrateL-Methionin-7-amido-4-methylcumarinL-Methionin-7-Amido-4-MethylcoumarinL-Methionine7-amido-4-methylcoumarintrifluoroaceL-METHIONINE 4-METHYLUMBELLIFERYLAMIDE TRIFLUOROACETATEL-Methionine 4-methyl-7-coumarinylamide trifluoroacetate

SCHEMBL29804491DTXSID70370005TXB-00337AKOS022186095N-(4-Methyl-2-oxo-2H-chromen-7-yl)-L-methioninamide trifluoroacetate (1:1)CS-W021020FM99660ST057512

Properties

Computed structural properties

Topological polar surface area: 144 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 10
Rotatable bonds: 5
Heavy atoms: 28
Formal charge: 0
Complexity: 522

Physicochemical properties

storage temp.: 2 · 2-8°C
form: White to off white powder
color: White to off-white
optical activity: 20 · [α]20/D +68±3°, c = 1% in methanol
InChI: 1S/C15H18N2O3S.C2HF3O2/c1-9-7-14(18)20-13-8-10(3-4-11(9)13)17-15(19)12(16)5-6-21-2;3-2(4,5)1(6)7/h3-4,7-8,12H,5-6,16H2,1-2H3,(H,17,19);(H,6,7)/t12-;/m0./s1
InChIKey: VSAUWUJWXBUSEU-YDALLXLXSA-N
SMILES: OC(=O)C(F)(F)F.CSCC[C@H](N)C(=O)Nc1ccc2C(C)=CC(=O)Oc2c1
UNSPSC Code: 12352209 · 12352209
NACRES: 32 · NA.32
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 10
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2932209090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesSubstrate for calpain.

Suppliers12 total

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]

安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]

杭州思诺达医药科技有限责任公司0571-87213919 17306812703 · [email protected]

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Compound notes

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