Aristolochic acid C

C₁₆H₉NO₇CAS 4849-90-5327.25 g/mol

Open in Covalent MOL file

Acetal Carboxylic acid Ether Nitro Phenol

Properties

Molecular formula: C₁₆H₉NO₇
Molar mass: 327.25 g/mol
Exact mass: 327.0379 Da
logP: 3.03Crippen estimate
Polar surface area: 119.1 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 2

Hazards

Danger

H300 Fatal if swallowed50% of notifiers
H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled50% of notifiers
H301 Toxic if swallowed50% of notifiers
H310 Fatal in contact with skin50% of notifiers
H311 Toxic in contact with skin50% of notifiers
H330 Fatal if inhaled50% of notifiers
H331 Toxic if inhaled50% of notifiers
H341 Suspected of causing genetic defects100% of notifiers
H351 Suspected of causing cancer100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P318, P320, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number

4849-90-5

SMILES

C1OC2=C(O1)C3=C4C=C(C=CC4=CC(=C3C(=C2)C(=O)O)[N+](=O)[O-])O

InChIKey

NBFGYDJKTHENDP-UHFFFAOYSA-N

InChI

InChI=1S/C16H9NO7/c18-8-2-1-7-3-11(17(21)22)13-10(16(19)20)5-12-15(24-6-23-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,19,20)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 9.18 (s, 1H), 7.94 (s, 1H), 7.81 (d, J = 7.7 Hz, 1H), 7.37 (d, J = 1.6 Hz, 1H), 7.10 (dd, J = 7.7, 1.6 Hz, 1H), 6.57 (s, 2H), 5.30 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.7, 154.8, 150.0, 146.9, 145.7, 144.8, 140.7, 135.2, 129.2, 126.8, 123.2, 122.0, 116.1, 115.1, 115.0, 109.8.

[M + H]+

[M + H]+ Calcd for C16H10NO7 328.0452

[M + Na]+

[M + Na]+ Calcd for C16H9NNaO7 350.0271

[M − H]−

[M − H]− Calcd for C16H8NO7 326.0306

Elemental analysis

Anal. Calcd for C16H9NO7: C, 58.72; H, 2.77; N, 4.28.

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Aristolochic acid C

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Aristolochic acid II475-80-977 % similar Aristolochic acid313-67-763 % similar 5-Hydroxy-2-nitrobenzoic acid610-37-750 % similar 4,5-Dimethoxy-2-nitrobenzoic acid4998-07-641 % similar 4-(Benzyloxy)-5-methoxy-2-nitrobenzoic acid60547-92-439 % similar 5-Bromo-2-nitro-benzoic acid6950-43-239 % similar 4-Bromo-2-nitrobenzoic acid99277-71-139 % similar 2,5-Dinitrobenzoic acid610-28-638 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook