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23599-75-9

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Basic Information
CAS No.: 23599-75-9
Name: 6-(4-Hydroxy-3-methylbutylamino)-9H-purine
Article Data: 6
Molecular Structure:
Molecular Structure of 23599-75-9 (6-(4-Hydroxy-3-methylbutylamino)-9H-purine)
Formula: C10H15 N5 O
Molecular Weight: 221.262
Synonyms: 1-Butanol,2-methyl-4-(1H-purin-6-ylamino)- (9CI); 1-Butanol,2-methyl-4-(purin-6-ylamino)- (8CI); (?à)-6-(4-Hydroxy-3-methylbutylamino)purine; (?à)-Dihydrozeatin;6-(4-Hydroxy-3-methylbutylamino)purine; Dihydrozeatin; Racemic dihydrozeatin;Zeatin, dihydro-
Density: 1.341g/cm3
Boiling Point: 553.8°Cat760mmHg
Flash Point: 288.7°C
Hazard Symbols: 1215977
Risk Codes: 1215977
Safety: Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.
PSA: 86.72000
LogP: 0.85630
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Chemistry

Molecule structure of Racemic dihydrozeatin (CAS NO.23599-75-9):

IUPAC Name: (2S)-2-Methyl-4-(7H-purin-6-ylamino)butan-1-ol 
Molecular Weight: 221.259 g/mol
Molecular Formula: C10H15N5O 
Density: 1.341 g/cm3 
Boiling Point: 553.8 °C at 760 mmHg 
Flash Point: 288.7 °C
Index of Refraction: 1.681
Molar Refractivity: 62.43 cm3
Molar Volume: 164.9 cm3
Polarizability: 24.75×10-24 cm3
Surface Tension: 74.9 dyne/cm 
Enthalpy of Vaporization: 87.83 kJ/mol
Vapour Pressure: 4.25E-13 mmHg at 25 °C
XLogP3-AA: 0.9
H-Bond Donor: 3
H-Bond Acceptor: 5
Rotatable Bond Count: 5
Tautomer Count: 8
Exact Mass: 221.12766
MonoIsotopic Mass: 221.12766
Topological Polar Surface Area: 86.7
Heavy Atom Count: 16 
Complexity: 215
Defined Atom StereoCenter Count: 1
Canonical SMILES: CC(CCNC1=NC=NC2=C1NC=N2)CO
Isomeric SMILES: C[C@@H](CCNC1=NC=NC2=C1NC=N2)CO
InChI: InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/t7-/m0/s1
InChIKey of Racemic dihydrozeatin (CAS NO.23599-75-9): XXFACTAYGKKOQB-ZETCQYMHSA-N

Toxicity Data With Reference

1.    

uns-hmn-leu 100 nmol/L

     EXPEAM    Experientia. 32 (1976),29.

Safety Profile

Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.

Specification

 Racemic dihydrozeatin (CAS NO.23599-75-9) is also named as 2-Methyl-4-(1H-purin-6-ylamino)-1-butanol ; BRN 1215977 ; Dihydrozeatin ; 1-Butanol, 2-methyl-4-(1H-purin-6-ylamino)- (9CI) ; 1-Butanol, 2-methyl-4-(purin-6-ylamino)- .