AG00I818

41036-32-2 | D-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate

AG00I818

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CAS Number	41036-32-2
Catalog Number	AG00I818(AGN-PC-0RPSTI)
Chemical Name	D-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate
EC Number	255-185-2
IUPAC Name	benzyl (2R)-2-aminopropanoate;4-methylbenzenesulfonic acid
InChI	InChI=1S/C10H13NO2.C7H8O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8H,7,11H2,1H3;2-5H,1H3,(H,8,9,10)/t8-;/m1./s1
InChI Key	NWOPHJSSBMABBD-DDWIOCJRSA-N
MDL Number	MFCD00039092
Molecular Formula	C17H21NO5S
Molecular Weight	351.4173
SMILES	O=S(C1=CC=C(C)C=C1)(O)=O.C[C@@H](N)C(OCC2=CC=CC=C2)=O
Synonyms	41036-32-2, D-Alanine benzyl ester p-toluenesulfonate salt, H-D-Ala-OBzl.TosOH, D-Alanine Benzyl Ester p-Toluenesulfonate, D-Alanine benzyl ester tosylate, (R)-Benzyl 2-aminopropanoate 4-methylbenzenesulfonate, H-D-Ala-OBzl.Tos-OH, MFCD00039092, C17H21NO5S, O-Benzyl-D-alanine toluene-p-sulphonate, D-Ala-OBzlTosOH, EINECS 255-185-2, H-Ala-OBzl. HCl, H-D-Ala-OBzl Tos, CDS1_000191, H-D-Ala-Obzl.TOS, PubChem12308, H-D-Ala-OBzl TsOH, H-D-Ala-OBzl-TosOH, AC1MCXJ5, Maybridge1_002479, DivK1c_001231, SCHEMBL719791, CTK8B1654, HMS548I15, KS-00000FXI, NWOPHJSSBMABBD-DDWIOCJRSA-N, ANW-29544, CA-317, CCG-50586, AKOS015924053, AM81488, MCULE-2431379000, O-Benzyl-D-alanine Toluene-p-sulfonate, RTR-016332, D-Alaninebenzylesterp-toluenesulfonatesalt, DS-15150, TR-016332, FT-0624401, ST24035525, K-8708, L-Alanine benzyl ester 4-methylbenzenesulphonate, 036A322, D-alanine benzyl ester p-toluenesulfonic acid salt, D-alanine benzylester p-toluene sulfonic acid salt, Benzyl D-alaninate 4-methylbenzenesulfonate (1:1), D-alanine benzyl ester p-toluene sulfonic acid salt, J-300009, Q-101557, SR-01000645529-1, D-Alanine Phenylmethyl Ester 4-Methylbenzenesulfonate, D-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate, benzyl (2R)-2-aminopropanoate; 4-methylbenzenesulfonic acid, 4-methylbenzene-1-sulfonic acid; benzyl (2R)-2-aminopropanoate, D-Alanine Benzyl Ester p-Toluenesulfonate SaltAlso see: A481525, H-D-ALA-OBZL P-TOSYLATE, H-D-ALA-OBZLP-TOSYLATE, ACN-032916, CB10787, CID2802425, A2004, A7070, C10-H13-N-O2.C7-H8-O3-S, H-D-Ala-OBzl inverted exclamation mark currencyTOS, D-Alanine benzyl ester p-toluenesulfonate, 98% - 25G 25g, Benzyl D-alaninate p-toluenesulfonate; D-Alanine benzyl ester p-toluenesulfonate,

Complexity	371
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	351.114g/mol
Formal Charge	0
Heavy Atom Count	24
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	351.417g/mol
Monoisotopic Mass	351.114g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	115A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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