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1004-76-8

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Basic Information
CAS No.: 1004-76-8
Name: 2-Mercapto-4-hydroxy-5,6-diaminopyrimidine
Article Data: 15
Molecular Structure:
Molecular Structure of 1004-76-8 (2-Mercapto-4-hydroxy-5,6-diaminopyrimidine)
Formula: C4H6N4OS
Molecular Weight: 158.184
Synonyms: Uracil,5,6-diamino-2-thio- (6CI,7CI,8CI);2-Mercapto-4,5-diamino-6-hydroxypyrimidine;4,5-Diamino-2-mercaptopyrimidin-6-ol;4,5-Diamino-6-hydroxy-2-mercaptopyrimidine;5,6-Diamino-2-thiouracil;NSC147804;NSC 45759;
EINECS: 213-727-5
Density: 1.66 g/cm3
Melting Point: >300 °C(lit.)
Boiling Point: 473 °C at 760 mmHg
Flash Point: 239.9 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/38
Safety: 26-36
PSA: 132.78000
LogP: 0.75930
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Chemistry

Molecular Structure of 2-Mercapto-4-hydroxy-5,6-diaminopyrimidine (CAS NO.1004-76-8):

IUPAC Name: 5,6-Diamino-2-sulfanylidene-1H-pyrimidin-4-one 
Molecular Formula: C4H6N4OS
Molecular Weight: 158.18 
EINECS: 213-727-5
XLogP3-AA: -1.3
H-Bond Donor: 4
H-Bond Acceptor: 3 
Index of Refraction: 1.776
Molar Refractivity: 39.75 cm3
Molar Volume: 95 cm3
Surface Tension: 110.8 dyne/cm
Density: 1.66 g/cm3
Flash Point: 239.9 °C
Enthalpy of Vaporization: 76.42 kJ/mol
Boiling Point: 473 °C at 760 mmHg
Vapour Pressure: 1.43E-09 mmHg at 25 °C
Melting Point: >300 °C(lit.)
Canonical SMILES: C1(=C(NC(=S)NC1=O)N)N
InChI: InChI=1S/C4H6N4OS/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)
InChIKey: QYSWOQHLIDKEOL-UHFFFAOYSA-N
Product Categories: Pyrimidine series; APIs & Intermediate; Pyrimidine; Pyridines, Pyrimidines, Purines and Pteredines

Safety Profile

Safety Information of 2-Mercapto-4-hydroxy-5,6-diaminopyrimidine (CAS NO.1004-76-8):
Hazard Codes: IrritantXi
Risk Statements: 36/38 
R36/38:Irritating to eyes and skin.
Safety Statements: 26-36 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36:Wear suitable protective clothing.
WGK Germany: 3

Specification

 2-Mercapto-4-hydroxy-5,6-diaminopyrimidine (CAS NO.1004-76-8), its Synonyms are 4,5-Diamino-2-thiouracil ; 4,5-Diamino-6-hydroxy-2-thiopyrimidine ; 4(1H)-Pyrimidinone, 5,6-diamino-2,3-dihydro-2-thioxo- ; 4,5-Diamino-2-mercaptopyrimidine-6-ol ; Uracil, 5,6-diamino-2-thio- (VAN) (8CI) .