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3-{[(tert-butoxycarbonyl)amino]methanimidoyl}benzoic acid

3-{[(tert-butoxycarbonyl)amino]methanimidoyl}benzoic acid

CAS: 886363-46-8

Formula: C13H16N2O4

SMILES: CC(C)(C)OC(=O)NC(=N)C1=CC=CC(=C1)C(O)=O

IUPAC: 3-({[(tert-butoxy)carbonyl]amino}methanimidoyl)benzoic acid

InChI: InChI=1S/C13H16N2O4/c1-13(2,3)19-12(18)15-10(14)8-5-4-6-9(7-8)11(16)17/h4-7H,1-3H3,(H,16,17)(H2,14,15,18)

Composition: C (59.08%), H (6.10%), N (10.60%), O (24.22%)

Molar Mass: 264.281

Atom Count: 35

Heavy Atom Count: 19

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 264.111007003
Formal Charge 0
FSP3 0.31
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 3
InChIKey DEXHOIOEASCVLS-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 79.86
Topological Polar Surface Area 99.48
Polarizability 26.37
Ring Count 1
Rotatable Bond Count 4

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Purity LeadTime CAS PacketSize UnitPrice
97% <6 Days 886363-46-8 $174.80-$376.05$174.80$376.05
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Purity LeadTime CAS PacketSize UnitPrice
97% <7 Days 886363-46-8 $240.12-$489.56$240.12$489.56
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