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72571-82-5

Basic Information
CAS No.: 72571-82-5
Name: Pipemidic acid trihydrate
Molecular Structure:
Molecular Structure of 72571-82-5 (Pipemidic acid trihydrate)
Formula: C14H17 N5 O3 . 3 H2 O
Molecular Weight: 357.42
Synonyms: Pyrido[2,3-d]pyrimidine-6-carboxylicacid, 8-ethyl-5,8-dihydro-5-oxo-2-(1-piperazinyl)-, trihydrate (9CI); Pipemidicacid trihydrate
Density: 1.41 g/cm3
Melting Point: 253-255°
Boiling Point: 534.9°C at 760 mmHg
Flash Point: 277.3°C
Safety: Moderately toxic by subcutaneous and intravenous routes. When heated to decomposition it emits toxic fumes of NOx.
PSA: 128.04000
LogP: 0.12010
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Chemistry

IUPAC Name: 8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid trihydrate 
Molecular Formula: C14H23N5O6
Molecular Weight: 357.36232g/mol
H-Bond Donor: 5
H-Bond Acceptor: 11
Rotatable Bond Count: 3
Exact Mass: 357.164833
MonoIsotopic Mass: 357.164833
Topological Polar Surface Area: 102
Heavy Atom Count: 25
Formal Charge: 0
Complexity 489
Molar Volume: 219.6 cm3
Polarizability: 30.48×10-24cm3
Surface Tension: 65.5 dyne/cm
Density: 1.38 g/cm3
Flash Point: 277.3 °C
Enthalpy of Vaporization: 85.38 kJ/mol
Boiling Point: 534.9 °C at 760 mmHg
Vapour Pressure: 2.86E-12 mmHg at 25°C
Canonical SMILES: CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCNCC3)C(=O)O.O.O.O
InChI: InChI=1S/C14H17N5O3.3H2O/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)
18)19-5-3-15-4-6-19;;;/h7-8,15H,2-6H2,1H3,(H,21,22);3*1H2
InChIKey: URMXYPLWYMOYPG-UHFFFAOYSA-N
Structure of Pipemidic acid trihydrate (CAS NO.72571-82-5):

Toxicity Data With Reference

1.    

scu-rat LD50:1635 mg/kg

    NIIRDN    “Drugs in Japan. Ethical Drugs, 6th Edition 1982” Edited by Japan Pharmaceutical Information Center. 6 (1982),634.
2.    

ivn-rat LD50:575 mg/kg

    NIIRDN    “Drugs in Japan. Ethical Drugs, 6th Edition 1982” Edited by Japan Pharmaceutical Information Center. 6 (1982),634.
3.    

scu-mus LD50:1274 mg/kg

    NIIRDN    “Drugs in Japan. Ethical Drugs, 6th Edition 1982” Edited by Japan Pharmaceutical Information Center. 6 (1982),634.
4.    

ivn-mus LD50:610 mg/kg

    NIIRDN    “Drugs in Japan. Ethical Drugs, 6th Edition 1982” Edited by Japan Pharmaceutical Information Center. 6 (1982),634.
5.    

scu-mam LD50:1213 mg/kg

    IYKEDH    Iyakuhin Kenkyu. Study of Medical Supplies. 10 (1979),232.
6.    

ivn-mam LD50:529 mg/kg

    IYKEDH    Iyakuhin Kenkyu. Study of Medical Supplies. 10 (1979),232.

Safety Profile

RTECS: UV1153850
Moderately toxic by subcutaneous and intravenous routes. When heated to decomposition it emits toxic fumes of NOx.

Specification

  Pipemidic acid trihydrate , its cas register number is 72571-82-5. It also can be called 8-Ethyl-5,8-dihydro-5-oxo-2-(1-piperazinyl)pyrido(2,3-d)pyrimidine-6-carboxylic acid 3H2-O . It is moderate toxic by subcutaneous and intravenous routes. When Pipemidic acid trihydrate (CAS NO.72571-82-5) is heated to decomposition, it emits toxic fumes of NOx.