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138402-05-8

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CAS No.: 138402-05-8
Name: 2-N-BUTYL-1,3-DIAZA-SPIRO[4,4]NON-1-EN-4-ONE HYDROCHLORIDE
Article Data: 15
Molecular Structure:
Molecular Structure of 138402-05-8 (2-N-BUTYL-1,3-DIAZA-SPIRO[4,4]NON-1-EN-4-ONE HYDROCHLORIDE)
Formula: C11H18N2O
Molecular Weight: 194.277
Synonyms: 2-Butyl-1,3-diazaspiro[4.4]non-1-en-4-one;2-Butyl-1,3-diazaspiro[4.4]non-1-ene-4-one;
Density: 1.186 g/cm3
Boiling Point: 294.7±23.0 °C(Predicted)
Appearance: oil
PSA: 41.46000
LogP: 1.78210
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  • 1,3-Diazaspiro[4.4]non-1-en-4-one,2-butyl- CAS NO.138402-05-8

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Specification

The 1,3-Diazaspiro[4.4]non-1-en-4-one,2-butyl- is an organic compound with the formula C11H18N2O. The systematic name of this chemical is 2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one. With the CAS registry number 138402-05-8, it is also named as 2-N-Butyl-1,3-diaza-spiro[4,4]non-1-en-4-one. The product's categories are Heterocyclic Compounds; Heterocycles.

The other characteristics of 1,3-Diazaspiro[4.4]non-1-en-4-one,2-butyl- can be summarized as: (1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 20; (6)ACD/BCF (pH 7.4): 20; (7)ACD/KOC (pH 5.5): 300; (8)ACD/KOC (pH 7.4): 302; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 41.46 Å2; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 55.448 cm3; (15)Molar Volume: 163.817 cm3; (16)Polarizability: 21.981×10-24 cm3; (17)Surface Tension: 44.042 dyne/cm.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C1N\C(=N/C12CCCC2)CCCC
2. InChI:InChI=1/C11H18N2O/c1-2-3-6-9-12-10(14)11(13-9)7-4-5-8-11/h2-8H2,1H3,(H,12,13,14) 
3. InChIKey:IWKWOYOVCXHXSS-UHFFFAOYAF
4. Std. InChI:InChI=1S/C11H18N2O/c1-2-3-6-9-12-10(14)11(13-9)7-4-5-8-11/h2-8H2,1H3,(H,12,13,14)
5. Std. InChIKey:IWKWOYOVCXHXSS-UHFFFAOYSA-N