AG004PCI

850567-28-1 | (3-((3-Ethoxy-3-oxopropyl)carbamoyl)phenyl)boronic acid

AG004PCI

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CAS Number	850567-28-1
Catalog Number	AG004PCI(AGN-PC-0UX3IO)
Chemical Name	(3-((3-Ethoxy-3-oxopropyl)carbamoyl)phenyl)boronic acid
IUPAC Name	[3-[(3-ethoxy-3-oxopropyl)carbamoyl]phenyl]boronic acid
InChI	InChI=1S/C12H16BNO5/c1-2-19-11(15)6-7-14-12(16)9-4-3-5-10(8-9)13(17)18/h3-5,8,17-18H,2,6-7H2,1H3,(H,14,16)
InChI Key	COZCKUUEUXAVCK-UHFFFAOYSA-N
MDL Number	MFCD04115701
Molecular Formula	C12H16BNO5
Molecular Weight	265.0701
SMILES	O=C(C1=CC(B(O)O)=CC=C1)NCCC(OCC)=O
Synonyms	850567-28-1, Ethyl 3-(3-boronobenzamido)propanoate, (3-((3-Ethoxy-3-oxopropyl)carbamoyl)phenyl)boronic acid, 3-[(3-Ethoxy-3-oxopropyl)carbamoyl]benzeneboronic acid, 3-(3-ETHOXY-3-OXOPROPYLCARBAMOYL)PHENYLBORONIC ACID, MFCD04115701, Ethyl 3-(3-boronobenzamido)propionate, ACMC-209q0f, SCHEMBL1081623, CTK5F3915, DTXSID00657210, ANW-37981, AKOS015833609, ZINC169745379, AB20436, RTR-026425, Ethyl N-(3-boronobenzoyl)-beta-alaninate, TR-026425, X2362, ETHYL 3-(3-BORONO)BENZAMIDOPROPIONATE, B-4168, 3-[(3-ethoxy-3-oxopropyl)carbamoyl]phenylboronic acid, I01-10649, C12H16BNO5, ACN-042724,

Complexity	311
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	265.112g/mol
Formal Charge	0
Heavy Atom Count	19
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	265.072g/mol
Monoisotopic Mass	265.112g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	95.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P280a-P304+P340-P305+P351+P338-P405-P501a
UN Code

Certificate of Analysis

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