Basic information
- Name:
3-Isoquinolinecarboxamide,N-(1,1-dimethylethyl)-1,2,3,4-tetrahydro-, (3S)-
- Superlist Name:
- (S)-N-tert-Butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
- CAS No.:
149182-72-9
- Molecular Structure:
- Formula:
- C14H20N2O
- Molecular Weight:
- 232.32
- Synonyms:
- 3-Isoquinolinecarboxamide,N-(1,1-dimethylethyl)-1,2,3,4-tetrahydro-, (S)-;[(3S)-(3-1,2,3,4-Tetrahydroisoquinolyl)]-N-(tert-butyl)carboxamide;
- EINECS:
- 414-600-9
- Density:
- 1.046 g/cm3
- Melting Point:
- 98-99 °C
- Boiling Point:
- 426.8 °C at 760 mmHg
- Flash Point:
- 166.9 °C
- Appearance:
- white crystalline powder
- Hazard Symbols:
Xn,
Xi- Risk Codes:
- 22-52/53
- Safety Description:
- 61 Details
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Specification
The 3-Isoquinolinecarboxamide,N-(1,1-dimethylethyl)-1,2,3,4-tetrahydro-, (3S)- is an organic compound with the formula C14H20N2O. The IUPAC name of this chemical is (3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide. With the CAS registry number 149182-72-9, it is also named as [(3S)-(3-1,2,3,4-Tetrahydroisoquinolyl)]-N-(tert-butyl)carboxamide. It is white crystalline powder which is used as intermediate of Quinapril and Saquinavir.
The other characteristics of 3-Isoquinolinecarboxamide,N-(1,1-dimethylethyl)-1,2,3,4-tetrahydro-, (3S)- can be summarized as: (1)ACD/LogP: 1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.68; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.45; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 32.69; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 23.55 Å2; (12)Index of Refraction: 1.528; (13)Molar Refractivity: 68.43 cm3; (14)Molar Volume: 221.9 cm3; (15)Polarizability: 27.13×10-24 cm3; (16)Surface Tension: 37.3 dyne/cm; (17)Enthalpy of Vaporization: 68.17 kJ/mol; (18)Vapour Pressure: 1.72E-07 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 2; (21)Exact Mass: 233.165388; (22)MonoIsotopic Mass: 233.165388; (23)Topological Polar Surface Area: 45.7; (24)Heavy Atom Count: 17; (25)Formal Charge: 1; (26)Complexity: 282.
When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. And it also harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment. So people should avoid release to the environment. Refer to special instructions / safety data sheets.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(NC(C)(C)C)[C@H]2NCc1ccccc1C2
2. InChI:InChI=1/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1
3. InChIKey:DMJXRYSGXCLCFP-LBPRGKRZBO
4. Std. InChI:InChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1
5. Std. InChIKey:DMJXRYSGXCLCFP-LBPRGKRZSA-N
