2-(4-Methylbenzenesulfonamido)-4-(methylsulfanyl)butanoic acid

HCID 590445
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Basic information

CAS
4703-33-7
Standard SMILES
CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIKey
WURIPAYKVUIDHJ-UHFFFAOYSA-N
Molecular formula
C12H17NO4S2
Average molar mass
303.4 g/mol

Names & identifiers

Preferred name
2-(4-Methylbenzenesulfonamido)-4-(methylsulfanyl)butanoic acid
IUPAC
2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
English name
N-(p-Toluenesulfonyl)-D,L-methionine
Molecular formula
C12H17NO4S2
Molecular weight
303.4

Names & synonyms

4703-33-72-(4-methylbenzenesulfonamido)-4-(methylsulfanyl)butanoic acidN-(P-TOLUENESULFONYL)-D,L-METHIONINEN-(p-Toluenesulfonyl)-DL-methionine2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid2-(4-Methylphenylsulfonamido)-4-(methylthio)butanoic acidNCIOpen2_0096852-{[(4-methylphenyl)sulfonyl]amino}-4-methylthiobutanoic acidSCHEMBL20335000WURIPAYKVUIDHJ-UHFFFAOYSA-NEAA70333NSC88476
Show more names
AURORA 584AKOS BBS-00006602TIMTEC-BB SBB009906N-TOSYL-DL-METHIONINESALOR-INT L101184-1EAN-(p-Toluenesulfonyl)-DL-methionine,98%Methionine, N-[(4-methylphenyl)sulfonyl]-S-METHYL-N-((4-METHYLPHENYL)SULFONYL)HOMOCYSTEINE
NSC-88476SBB009906AKOS000271117AKOS016040115ST026551DB-051416CS-0235715EU-0068654

Database identifiers

CAS
4703-33-7
PubChem CID
590445
EC Number
118-275-1

Properties

Computed structural properties

XLogP
1.9
Topological polar surface area
117 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
6
Rotatable bonds
7
Heavy atoms
19

Physicochemical properties

Melting point
105 · 105-108 °C
Boiling point
510.7 · 510.7±60.0 °C(Predicted)
Density
1.3489 · 1.3489 (rough estimate)
refractive index
1.628 · 1.6280 (estimate)
pka
3.27 · 3.27±0.10(Predicted)
Symbol(GHS)
7 · GHS07

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi
safety_code
24/25-37/39-26
Hazard statements
H302-H315-H319-H335

Chemistry & industry

Upstream & downstream products

Upstream raw materials

Suppliers4 total

江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
江苏洪珉药业有限公司18221292452 · [email protected]
Nextpeptide Inc+86-0571-81612335 +8613336028439 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]

Related reactions

1 records
New reaction record

Compound notes

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