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3-amino-5-(2H-1,3-benzodioxol-5-yl)benzoic acid

3-amino-5-(2H-1,3-benzodioxol-5-yl)benzoic acid

CAS: 1261906-95-9

Formula: C14H11NO4

SMILES: NC1=CC(=CC(=C1)C(O)=O)C1=CC=C2OCOC2=C1

IUPAC: 3-amino-5-(2H-1,3-benzodioxol-5-yl)benzoic acid

InChI: InChI=1S/C14H11NO4/c15-11-4-9(3-10(5-11)14(16)17)8-1-2-12-13(6-8)19-7-18-12/h1-6H,7,15H2,(H,16,17)

Composition: C (65.37%), H (4.31%), N (5.45%), O (24.88%)

Molar Mass: 257.245

Atom Count: 30

Heavy Atom Count: 19

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 257.068807838
Formal Charge 0
FSP3 0.07
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 2
InChIKey PGGHLIXPLNWTIK-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 68.92
Topological Polar Surface Area 81.78
Polarizability 27.2
Ring Count 3
Rotatable Bond Count 2

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Purity LeadTime CAS PacketSize UnitPrice
95% <6 Days 1261906-95-9 $491.05-$1,033.85$491.05$1,033.85
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