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| CAS No.: | 17952-63-5 |
|---|---|
| Name: | 6-METHOXY-1 2 3 4-TETRAHYDRO-9H-PYRIDO-& |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C13H14N2O3 |
| Molecular Weight: | 246.266 |
| Synonyms: | 6-Methoxy-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indole-1-carboxylicacid;6-Methoxy-1,2,3,4-tetrahydro-b-carboline-1-carboxylic acid; |
| Density: | 1.36 g/cm3 |
| Melting Point: | 217 °C (dec.)(lit.) |
| Boiling Point: | 524.8 °C at 760 mmHg |
| Flash Point: | 271.2 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 74.35000 |
| LogP: | 1.77670 |
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Specification
The 6-Methoxy-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indole-1-carboxylic acid, with CAS registry number 17952-63-5, has the systematic name of 6-methoxy-2,3,4,9-tetrahydro-1H-β-carboline-1-carboxylic acid. And its IUPAC name is (1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid. This chemical should be stored in cool, dry place.
Physical properties of 6-Methoxy-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indole-1-carboxylic acid: (1)ACD/LogP: 0.38; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 43.7 Å2; (11)Index of Refraction: 1.66; (12)Molar Refractivity: 66.83 cm3; (13)Molar Volume: 180.9 cm3; (14)Polarizability: 26.49×10-24cm3; (15)Surface Tension: 61 dyne/cm; (16)Enthalpy of Vaporization: 84.08 kJ/mol; (17)Vapour Pressure: 7.7E-12 mmHg at 25°C.
Uses of 6-Methoxy-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indole-1-carboxylic acid: it can be used to produce 1-carbomethoxy-6-methoxy-1,2,3,4-tetrahydro-b-carboline hydrochloride. This reaction will need reagent HCl. The yield is about 97%.
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When you are using this chemical, please be cautious about it as the following:
This chemical irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C3c2nc1c(cc(OC)cc1)c2CCN3
(2)InChI: InChI=1/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17)
(3)InChIKey: GHEBCEHFQAHKRP-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17)
(5)Std. InChIKey: GHEBCEHFQAHKRP-UHFFFAOYSA-N