Benzoicacid,5-acetyl-3-hydroxy-,methylester

CAS	213473-00-8
Structure
Description	Benzoicacid,5-acetyl-3-hydroxy-,methylester is a marine derived natural products found in Aplidium meridianum.
Synonyms	Meridianin C
IUPAC Name	4-(5-Bromo-1H-indol-3-yl)pyrimidin-2-amine
Molecular Weight	289.13
Canonical SMILES	C1=CC2=C(C=C1Br)C(=CN2)C3=NC(=NC=C3)N
InChI	InChI=1S/C12H9BrN4/c13-7-1-2-10-8(5-7)9(6-16-10)11-3-4-15-12(14)17-11/h1-6,16H,(H2,14,15,17)
InChI Key	PKQJCYXKRNGUKQ-UHFFFAOYSA-N
Boiling Point	594.4±60.0 °C
Melting Point	103-106 °C
Purity	95%+
Density	1.680±0.06 g/cm³
Complexity	275
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Exact Mass	288.00106
Heavy Atom Count	17
Monoisotopic Mass	288.00106
Physical State	Powder
Storage Conditions	Powder: -20°C for 3 years In solvent: -80°C for 2 years
Topological Polar Surface Area	67.6 Ų