3-Deazaneplanocin supplier | CasNO.102052-95-9

Name
3-deazaneplanocin
EINECS
CAS No. 102052-95-9
Density 1.75 g/cm³
Solubility
Melting Point
Formula C₁₂H₁₄N₄O₃
Boiling Point 624.1 °C at 760 mmHg
Molecular Weight 262.264560
Flash Point 331.2 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Cyclopentene-1,2-diol,5-(4-amino-1H-imidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)-, [1S-(1a,2a,5b)]-;1H-Imidazo[4,5-c]pyridine, 3-cyclopentene-1,2-diol deriv.;3-Deazaneplanocin;3-Deazaneplanocin A;NSC 617989;
PSA 97.19000
LogP 1.20760

3-Deazaneplanocin Specification

The 3-Cyclopentene-1, 2-diol, 5-(4-amino-1H-imidazo[4, 5-c]pyridin-1-yl)-3-(hydroxymethyl)-, (1S, 2R, 5R)-, with the CAS registry number 102052-95-9, is also known as 3-Deazaneplanocin. This chemical's molecular formula is C₁₂H₁₄N₄O₃ and molecular weight is 262.264560. What's more, its IUPAC name is (1S, 2R, 5R)-5-(4-Aminoimidazo[4, 5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1, 2-diol.

Physical properties about 3-Cyclopentene-1, 2-diol, 5-(4-amino-1H-imidazo[4, 5-c]pyridin-1-yl)-3-(hydroxymethyl)-, (1S, 2R, 5R)- are: (1)ACD/LogP: 0.01; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.21; (4)ACD/LogD (pH 7.4): -0.71; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 4.59; (9)#H bond acceptors: 7; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 61.64 Å²; (13)Index of Refraction: 1.816; (14)Molar Refractivity: 64.73 cm³; (15)Molar Volume: 149.1 cm³; (16)Polarizability: 25.66×10^-24 cm³; (17)Surface Tension: 83.7 dyne/cm; (18)Density: 1.75 g/cm³; (19)Flash Point: 331.2 °C; (20)Enthalpy of Vaporization: 97.16 kJ/mol; (21)Boiling Point: 624.1 °C at 760 mmHg; (22)Vapour Pressure: 1.94E-16 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: n3ccc1c(ncn1[C@@H]2/C=C(/CO)[C@@H](O)[C@H]2O)c3N
(2) InChI: InChI=1/C12H14N4O3/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19/h1-3,5,8,10-11,17-19H,4H2,(H2,13,14)/t8-,10-,11+/m1/s1
(3) InChIKey: OMKHWTRUYNAGFG-IEBDPFPHBD

Product Name

3-deazaneplanocin

3-Deazaneplanocin Specification

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