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5667-20-9

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Basic Information
CAS No.: 5667-20-9
Name: 6-N-HYDROXYLAMINOPURINE
Article Data: 4
Molecular Structure:
Molecular Structure of 5667-20-9 (6-N-HYDROXYLAMINOPURINE)
Formula: C5H5 N5 O
Molecular Weight: 151.128
Synonyms: 6H-Purin-6-one,1,7-dihydro-, oxime (9CI); Adenine, N-hydroxy- (7CI,8CI); Adenine, N6-hydroxy-(6CI); 6-Hydroxyaminopurine; HAP; N6-Hydroxyadenine; NSC 516286
Density: 1.96g/cm3
Melting Point: 260 °C (decomp)
Boiling Point: 333.3°C at 760 mmHg
Flash Point: 155.4°C
Safety: Moderately toxic by intraperitoneal route. An experimental teratogen. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
PSA: 86.72000
LogP: 0.22700
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Chemistry

Molecule structure of N(6)-Hydroxyadenine (CAS NO.5667-20-9):

IUPAC Name: N-(7H-Purin-6-yl)hydroxylamine 
Molecular Weight: 151.1261 g/mol
Molecular Formula: C5H5N5O 
Density: 1.843 g/cm3 
Boiling Point: 590.4 °C at 760 mmHg 
Flash Point: 310.8 °C
Index of Refraction: 1.939
Molar Refractivity: 39.31 cm3
Molar Volume: 81.9 cm3
Polarizability: 15.58×10-24 cm3
Surface Tension: 154.2 dyne/cm 
Enthalpy of Vaporization: 92.64 kJ/mol
Vapour Pressure: 8.77E-15 mmHg at 25 °C
XLogP3: 0.1
H-Bond Donor: 3
H-Bond Acceptor: 5
Rotatable Bond Count: 1
Tautomer Count: 12
Exact Mass: 151.04941
MonoIsotopic Mass: 151.04941
Topological Polar Surface Area: 86.7
Heavy Atom Count: 11
Complexity: 143
Canonical SMILES: C1=NC2=C(N1)C(=NC=N2)NO
InChI: InChI=1S/C5H5N5O/c11-10-5-3-4(7-1-6-3)8-2-9-5/h1-2,11H,(H2,6,7,8,9,10)
InChIKey: CBCQWVQNMGNYEO-UHFFFAOYSA-N
EINECS of N(6)-Hydroxyadenine (CAS NO.5667-20-9): 227-125-5 
Storage Temp.: store at -20 °C

Toxicity Data With Reference

1.    

mmo-sat 100 ng/plate

     MUREAV    Mutation Research. 144 (1985),231.
2.    

mmo-nsc 600 mg/L

     MUREAV    Mutation Research. 124 (1983),61.
3.    

dnd-ham:lng 5 mg/L

     MUREAV    Mutation Research. 82 (1981),355.
4.    

msc-ham:emb 5 mg/L

     PNASA6    Proceedings of the National Academy of Sciences of the United States of America. 78 (1981),5685.
5.    

ipr-rat TDLo:400 mg/kg (11D preg):TER

     ARPAAQ    Archives of Pathology. 86 (1968),395.
6.    

ipr-rat LD50:800 mg/kg

     ARPAAQ    Archives of Pathology. 86 (1968),395.

Safety Profile

Moderately toxic by intraperitoneal route. An experimental teratogen. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.

Specification

 N(6)-Hydroxyadenine (CAS NO.5667-20-9) is also named as 6-Hydroxyaminopurine ; 6-Hydroxylaminopurine ; 6-N-Hydroxylaminopurine ; AI3-60188 ; CCRIS 2558 ; HAP ; HAP (VAN) ; N-Hydroxy-1H-purin-6-amine ; NSC 516286 ; 1H-Purin-6-amine, N-hydroxy- (9CI) ; Adenine, N-hydroxy- ; N-Hydroxy-1H-adenine .