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Cas Database |
| Name |
6-Benzyl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one |
EINECS | N/A |
| CAS No. | 109229-22-3 | Density | 1.27 g/cm3 |
| PSA | N/A | LogP | N/A |
| Solubility | N/A | Melting Point |
165-166.5 °C(Solv: acetone (67-64-1)) |
| Formula | C14H15N3O | Boiling Point | 406.5±55.0 °C(Predicted) |
| Molecular Weight | 241.293 | Flash Point | N/A |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Pyrido[4,3-d]pyrimidin-4(1H)-one,5,6,7,8-tetrahydro-6-(phenylmethyl)- (9CI);6-Benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one; |
Article Data | 13 |
6-Benzyl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one Specification
The IUPAC name of 6-Benzyl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one is 6-benzyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one. With the CAS registry number 109229-22-3, it is also named as Pyrido[4,3-d]pyrimidin-4(3H)-one,5,6,7,8-tetrahydro-6-(phenylmethyl)-. The product's category is Chiral Chemicals. In addition, its molecular formula is C14H15N3O and its molecular weight is 241.29.
The other characteristics of 6-Benzyl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one can be summarized as: (1)ACD/LogP: 0.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5):; (4)ACD/LogD (pH 7.4): 0.851; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2.525; (7)ACD/KOC (pH 5.5): 5.946; (8)ACD/KOC (pH 7.4): 64.959; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.7 Å2; (13)Index of Refraction: 1.662; (14)Molar Refractivity: 70.334 cm3; (15)Molar Volume: 189.963 cm3; (16)Polarizability: 27.883×10-24cm3; (17)Surface Tension: 51.875 dyne/cm; (18)Density: 1.27 g/cm3.
People can use the following data to convert to the molecule structure.
(1)SMILES: c1ccc(cc1)CN2CCc3c(c(=O)[nH]cn3)C2
(2)InChI: InChI=1/C14H15N3O/c18-14-12-9-17(7-6-13(12)15-10-16-14)8-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,15,16,18)
(3)InChIKey: PVNGDFHKRAIVTC-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C14H15N3O/c18-14-12-9-17(7-6-13(12)15-10-16-14)8-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,15,16,18)
(5)Std. InChIKey: PVNGDFHKRAIVTC-UHFFFAOYSA-N
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