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| CAS No.: | 136465-81-1 |
|---|---|
| Name: | N-(tert-Butyl)decahydroisoquinoline-3-carboxamide |
| Molecular Structure: | |
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| Formula: | C14H26N2O |
| Molecular Weight: | 238.373 |
| Synonyms: | (3S,4aS,8aS)-Decahydroisoquinoline-3-carboxylicacid tert-butylamide;(S,S,S)-N-tert-Butyldecahydroisoquinoline-3-carboxamide;[(3S)-(3a,4ab,8ab)]-N-(tert-Butyl)decahydro-3-isoquinolinecarboxamide;(3S,4aS,8aS)-N-tert-Butyldecahydroisoquinoline-3-carboxamide;(S)-t-Butyl-decahydro-3-isoquinoline carboxamide;AC1OCJW5;ZINC04262518; |
| EINECS: | 420-380-5 |
| Density: | 0.976 g/cm3 |
| Melting Point: | 112-115 °C(lit.) |
| Boiling Point: | 401.5 °C at 760 mmHg |
| Flash Point: | 146.7 °C |
| Solubility: | Soluble in water |
| Appearance: | White solid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 22-41-52/53 |
| Safety: | 24/25 |
| PSA: | 41.13000 |
| LogP: | 2.78910 |
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Specification
The 3-Isoquinolinecarboxamide,N-(1,1-dimethylethyl)decahydro-, (3S,4aS,8aS)- with CAS registry number of 136465-81-1 is also known as N-(tert-Butyl)decahydroisoquinoline-3-carboxamide. The IUPAC name is (3S,4aS,8aS)-N-tert-Butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-3-carboxamide. It belongs to product categories of Building Blocks for HIV Protease InhibitorsChiral Building Blocks; Cell Signaling Enzymes; Heterocyclic Building Blocks; HIV Protease Reagents&Envelope Proteins; Isoquinolines. In addition, the formula is C14H26N2O and the molecular weight is 238.37. What's more, this chemical is a white solid and should be sealed in cool, dry place.
Physical properties about 3-Isoquinolinecarboxamide,N-(1,1-dimethylethyl)decahydro-, (3S,4aS,8aS)- are: (1)ACD/LogP: 2.01; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1.2; (6)#H bond acceptors: 3; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 2; (9)Index of Refraction: 1.481; (10)Molar Refractivity: 69.57 cm3; (11)Molar Volume: 244 cm3; (12)Surface Tension: 32.6 dyne/cm; (13)Density: 0.976 g/cm3; (14)Flash Point: 146.7 °C; (15)Enthalpy of Vaporization: 65.25 kJ/mol; (16)Boiling Point: 401.5 °C at 760 mmHg; (17)Vapour Pressure: 1.18E-06 mmHg at 25 °C.
When you are using this chemical, please be cautious about it. As a chemical, it may cause inflammation to the skin or other mucous membranes. During using it, avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
1. SMILES: O=C(NC(C)(C)C)[C@H]2NC[C@H]1CCCC[C@H]1C2
2. InChI: InChI=1/C14H26N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)/t10-,11+,12-/m0/s1
3. InChIKey: UPZBXVBPICTBDP-TUAOUCFPBW
4. Std. InChI: InChI=1S/C14H26N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)/t10-,11+,12-/m0/s1
5. Std. InChIKey: UPZBXVBPICTBDP-TUAOUCFPSA-N