CAS No.87314-56-5,7-ACP Suppliers

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Basic Information

Molecular Structure:
CAS No.:	87314-56-5
Name:	7-ACP

Formula:	C₁₆H₁₇N₃O₃S
Molecular Weight:	331.395
Synonyms:	5H-1-Pyrindinium,1-[(7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl]-6,7-dihydro-,inner salt, (6R-trans)-;5H-Cyclopenta[b]pyridinium,1-[(7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl]-6,7-dihydro-,inner salt, (6R-trans)-;
PSA:	90.34000
LogP:	-0.56310

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Specification

The 7-ACP, with CAS registry number 87314-56-5, has the systematic name of (6R,7R)-7-Amino-3-(6,7-dihydro-5H-cyclopenta[b]pyridinium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate. Besides this, it is also called 5H-cyclopenta[b]pyridinium, 1-[[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-6,7-dihydro-, inner salt. And the chemical formula of this chemical is C₁₆H₁₇N₃O₃S.

Physical properties of 7-ACP: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 6; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 115.64 Å².

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2c([n+](c1)CC3=C(N4[C@@H]([C@@H](C4=O)N)SC3)C(=O)[O-])CCC2
(2)InChI: InChI=1/C16H17N3O3S/c17-12-14(20)19-13(16(21)22)10(8-23-15(12)19)7-18-6-2-4-9-3-1-5-11(9)18/h2,4,6,12,15H,1,3,5,7-8,17H2/t12-,15-/m1/s1
(3)InChIKey: VEQQSGCBFQNSOF-IUODEOHRBM
(4)Std. InChI: InChI=1S/C16H17N3O3S/c17-12-14(20)19-13(16(21)22)10(8-23-15(12)19)7-18-6-2-4-9-3-1-5-11(9)18/h2,4,6,12,15H,1,3,5,7-8,17H2/t12-,15-/m1/s1
(5)Std. InChIKey: VEQQSGCBFQNSOF-IUODEOHRSA-N