XANTHOPTERIN(CAS No. 119-44-8)

XANTHOPTERIN C6H5N5O2 (cas 119-44-8) Molecular Structure

119-44-8 Structure

Identification and Related Records

【Name】
XANTHOPTERIN
【CAS Registry number】
119-44-8
【Synonyms】
XANTHOPTERIN
2-AMINO-4,6-DIHYDROXYPTERIDENE
2-aminopteridine-4(3H),6(5H)-dione
4,6-Pteridinedione,2-amino-1,5-dihydro-(9CI)
2-AMINO-1,5-DIHYDROPTERIDINE-4,6-DIONE
2-Amino-4,6(1H,5H)-pteridinedione
2-Amino-4-oxo-6-hydroxy-3,4-dihydropteridine
2-amino-1,5-dihydropteridine-4,6-quinone
【EINECS(EC#)】
204-325-0
【Molecular Formula】
C6H5N5O2 (Products with the same molecular formula)
【Molecular Weight】
179.14
【Inchi】
InChI=1/C6H3N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H2,7,11,13)
【Canonical SMILES】
C1=NC2=C(C(=O)N=C(N2)N)NC1=O
【MOL File】
119-44-8.mol

Chemical and Physical Properties

【Density】
2.17g/cm3
【Melting Point】
410 C
【Boiling Point】
686.5°Cat760mmHg
【Refractive Index】
1.992
【Flash Point】
369°C
【Computed Properties】
Molecular Weight:179.1362 [g/mol]
Molecular Formula:C6H5N5O2
XLogP3-AA:-2.1
H-Bond Donor:3
H-Bond Acceptor:3
Rotatable Bond Count:0
Tautomer Count:29
Exact Mass:179.044324
MonoIsotopic Mass:179.044324
Topological Polar Surface Area:109
Heavy Atom Count:13
Formal Charge:0
Complexity:392
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:4
Feature 3D Ring Count:2
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xi
【Risk Statements】
36/37/38
【Safety Statements 】
26-37/39
【Safety】
Hazard Codes:Xi
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:26-37/39
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
37/39:Wear suitable protective clothing, gloves and eye/face protection
【Specification】

Safety Statements:26-37/39
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
37/39:Wear suitable protective clothing, gloves and eye/face protection

Supplier Location

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maxsource chem co., ltd.
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-27-83555670
maxsourcechem
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-27-863555670

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