AG00IMCG

87848-99-5 | 2-Propenoic acid,3-[6-[(1E)-1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl]-2-pyridinyl]-,(2E)-

AG00IMCG

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CAS Number	87848-99-5
Catalog Number	AG00IMCG(AGN-PC-0VH77G)
Chemical Name	2-Propenoic acid,3-[6-[(1E)-1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl]-2-pyridinyl]-,(2E)-
EC Number	618-080-6
IUPAC Name	(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridin-2-yl]prop-2-enoic acid
InChI	InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+
InChI Key	PWACSDKDOHSSQD-IUTFFREVSA-N
MDL Number	MFCD00869830
Molecular Formula	C22H24N2O2
Molecular Weight	348.4382
SMILES	O=C(O)/C=C/C1=NC(/C(C2=CC=C(C)C=C2)=C/CN3CCCC3)=CC=C1
UNII	A20F9XAI7W
Synonyms	acrivastine, BW 825C, BW-825C, BW825C, Semprex, ACRIVASTINE, 87848-99-5, Semprex, Acrivastin, Acrivastinum, Acrivastina, Acrivastinum [Latin], BW 825C, BW-825C, Acrivastina [Spanish], BW A825C, Acrivastine [USAN:INN:BAN], UNII-A20F9XAI7W, BW825C, A20F9XAI7W, (E)-6-((E)-3-(1-Pyrrolidinyl)-1-p-tolylpropenyl)-2-pyridineacrylic acid, CHEBI:83168, C22H24N2O2, (E)-6-((E)-3-(1-Pyrrolidinyl-1-p-tolylpropenyl)-2-pyridinacrylsaeure, NCGC00182053-02, 2-Propenoic acid, 3-(6-(1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl)-2-pyridinyl)-, (E,E)-, Q-200590, (2E)-3-{6-[(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridin-2-yl}acrylic acid, Acrivastine (USAN/INN), AC1NR4LM, DSSTox_CID_2555, AC1Q5T9P, SCHEMBL4702, CHEMBL1224, DSSTox_RID_76625, DSSTox_GSID_22555, MLS006010115, BIDD:GT0209, BW270C, DTXSID6022555, Acrivastine, >=98% (HPLC), PWACSDKDOHSSQD-IUTFFREVSA-N, BCP06189, HY-B1510, ZINC3776633, Tox21_113015, AC-912, BG0518, KM2560, MFCD00869830, AKOS005067182, CS-6454, DB09488, 3-{6-[1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridin-2-yl}prop-2-enoic acid, (2E)-3-[6-[(1E)-1-(4-Methylphenyl)-3-(1-pyrrolidinyl)-1-propen-1-yl]-2-pyridinyl]-2-propenoic acid, (2E)-3-{6-[(1E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-en-1-yl]pyridin-2-yl}prop-2-enoic acid, (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridin-2-yl]prop-2-enoic acid, AN-15417, AS-14623, BC224208, L917, SMR004701250, CAS-87848-99-5, LS-178016, D02760, 54338-EP2308562A2, 848A995, SR-01000942220, I14-8671, SR-01000942220-1, (E)-3-{6-[3-pyrrolidino-1-(4-tolyl)prop-1E-enyl]-2-pyridyl}acrylic acid, (E)-3-[6-[(E)-1-(p-tolyl)-3-pyrrolidin-1-yl-prop-1-enyl]-2-pyridyl]prop-2-enoic acid, ( E,E )-3-[6-[1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl]-2-pyridinyl]-2-propenoic acid, 2-Propenoic acid,3-[6-[(1E)-1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl]-2-pyridinyl]-,(2E)-, Semprex-D, Aconine, Mixture Name, Benadryl allergy relief, D0O4EU, Acrivastine [USAN:BAN:INN], BW-270C, E-(9CI), BW 0270C, C22-H24-N2-O2, CID5284514, CS-O-00802, C043648, (E)-6-[(E)-3-(1-pyrrolidinyl)-1-p-tolylpropenyl]-2-pyridineacrylic acid, (E,E)-3-[6-[1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl]-2-pyridinyl]-2-propenoic acid,

Complexity	514
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Exact Mass	348.184g/mol
Formal Charge	0
Heavy Atom Count	26
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	348.446g/mol
Monoisotopic Mass	348.184g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	53.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.6

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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