Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
EINECS | N/A |
CAS No. | 95211-68-0 | Density | 1.261 g/cm3 |
PSA | 97.35000 | LogP | 2.83550 |
Solubility | N/A | Melting Point |
177-181℃ |
Formula | C10H14N2OS | Boiling Point | 336.143 °C at 760 mmHg |
Molecular Weight | 210.3 | Flash Point | 157.094 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 45-36/37/39-26 | Risk Codes | 25-36/37/38 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
TIMTEC-BB SBB007023;ASISCHEM W76235;ART-CHEM-BB B006830;2-AMINO-6-METHYL-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE;2-AMINO-6-METHYL-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID AMIDE;1-BENZOTHIOPHENE-3-CARBOXAMIDE, 2-AMINO-4,5,6,7-TETRAHYDRO-6-METHYL-;AKOS BB-8580;AKOS B006830 |
Article Data | 2 |
The Benzo[b]thiophene-3-carboxamide,2-amino-4,5,6,7-tetrahydro-6-methyl- is an organic compound with the formula C10H14N2OS. The IUPAC name of this chemical is (6R)-2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide. With the CAS registry number 95211-68-0, it is also named as 2-Amino-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide.
The other characteristics of Benzo[b]thiophene-3-carboxamide,2-amino-4,5,6,7-tetrahydro-6-methyl- can be summarized as: (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.06; (4)ACD/LogD (pH 7.4): 3.06; (5)ACD/BCF (pH 5.5): 124.49; (6)ACD/BCF (pH 7.4): 124.5; (7)ACD/KOC (pH 5.5): 1099.74; (8)ACD/KOC (pH 7.4): 1099.84; (9)#H bond acceptors: 3; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.629; (13)Molar Refractivity: 59.29 cm3; (14)Molar Volume: 166.7 cm3; (15)Polarizability: 23.5×10-24 cm3; (16)Surface Tension: 56.1 dyne/cm; (17)Enthalpy of Vaporization: 57.93 kJ/mol; (18)Vapour Pressure: 0.000114 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 5; (21)Exact Mass: 210.082684; (22)MonoIsotopic Mass: 210.082684; (23)Topological Polar Surface Area: 97.4; (24)Heavy Atom Count: 14; (25)Complexity: 246; (26)Defined Atom StereoCenter Count: 1.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(c1c2c(sc1N)CC(CC2)C)N
2. InChI:InChI=1/C10H14N2OS/c1-5-2-3-6-7(4-5)14-10(12)8(6)9(11)13/h5H,2-4,12H2,1H3,(H2,11,13)
3. InChIKey:LSRQCZCDBRHPHQ-UHFFFAOYAG
4. Std. InChI:InChI=1S/C10H14N2OS/c1-5-2-3-6-7(4-5)14-10(12)8(6)9(11)13/h5H,2-4,12H2,1H3,(H2,11,13)
5. Std. InChIKey:LSRQCZCDBRHPHQ-UHFFFAOYSA-N