D-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
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Basic information
- CAS
41036-32-2- Standard SMILES
C[C@@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1- InChIKey
NWOPHJSSBMABBD-DDWIOCJRSA-N- Molecular formula
- C17H21NO5S
- Average molar mass
- 351.4 g/mol
Names & identifiers
- Preferred name
- D-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
- IUPAC
- benzyl (2R)-2-aminopropanoate;4-methylbenzenesulfonic acid
- English name
- H-D-Ala-OBzl p-tosylate
- Molecular formula
- C17H21NO5S
- Molecular weight
- 351.42
Names & synonyms
41036-32-2O-Benzyl-D-alanine toluene-p-sulphonateRefChem:1082848D-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)255-185-2H-D-Ala-OBzl.TosOHD-Alanine benzyl ester tosylateD-Alanine benzyl ester p-toluenesulfonate saltD-Alanine Benzyl Ester p-ToluenesulfonateH-D-Ala-OBzl.Tos-OHMFCD00039092benzyl (2R)-2-aminopropanoate;4-methylbenzenesulfonic acid
Show more names
D-Ala-OBzl·TosD-Ala-OBzlTosOHH-D-ALA-OBZL TOSD-Ala-Obzl·TosOHH-D-ALA-OBZL TOS-OHD-Alanine benzyl estH-D-Ala-OBzl Tos-OH,97%H-D-Ala-OBzl p-tosylateD-ALANINE-OBZL P-TOSYLATE
Maybridge1_002479EINECS 255-185-2SCHEMBL719791D-Alanine, phenylmethyl ester, 4-methylbenzenesulfonateEN300-268019BENZYL D-ALANINATE 4-METHYLBENZENESULFONATEC17H21NO5S(R)-Benzyl 2-aminopropanoate 4-methylbenzenesulfonate
Database identifiers
- CAS
41036-32-2- PubChem CID
- 2802425
- EC Number
- 255-185-2
Properties
Computed structural propertiesFilling in
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 371
Physicochemical properties
- Melting point
- 115 °C · 115 °C
- refractive index
- 5 ° · 5.0 ° (C=3, MeOH)
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- CAS DataBase Reference
- 41036 · 41036-32-2(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P302+P352-P304+P340-P305+P351+P338
- WGK Germany
- 3 · 3
- HS Code
- 29224999 · 29224999
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- hs_code
- 29224999
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Applications
UsesA benzoxazine derivatives as modulators of chemokine receptors for treatment of inflammatory and immunoregulatory diseases.
Related reactions
13 records
Compound notes
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