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ethyl 4-{2,4-diaza-3-boratricyclo[7.3.1.0?,¹³]trideca-1(13),5,7,9,11-pentaen-3-yl}benzoate

ethyl 4-{2,4-diaza-3-boratricyclo[7.3.1.0?,¹³]trideca-1(13),5,7,9,11-pentaen-3-yl}benzoate

Formula: C19H17BN2O2

SMILES: CCOC(=O)C1=CC=C(C=C1)B1NC2=CC=CC3=CC=CC(N1)=C23

IUPAC: ethyl 4-{2,4-diaza-3-boratricyclo[7.3.1.0?,¹³]trideca-1(13),5,7,9,11-pentaen-3-yl}benzoate

InChI: InChI=1S/C19H17BN2O2/c1-2-24-19(23)14-9-11-15(12-10-14)20-21-16-7-3-5-13-6-4-8-17(22-20)18(13)16/h3-12,21-22H,2H2,1H3

Composition: C (72.18%), H (5.42%), B (3.42%), N (8.86%), O (10.12%)

Molar Mass: 316.17

Atom Count: 41

Heavy Atom Count: 24

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 316.138308
Formal Charge 0
FSP3 0.11
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 2
InChIKey YMSYRZGXRPWJKR-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 93.6
Topological Polar Surface Area 50.36
Polarizability 37.27
Ring Count 4
Rotatable Bond Count 4

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Key Organics Ltd
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Purity LeadTime Formula PacketSize UnitPrice
95% <2 Days C19H17BN2O2 $51.35-$262.20$51.35$63.37$65.55$86.31$87.40$262.20
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