tert-Butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate supplier

Name
7-AMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
EINECS -0
CAS No. 171049-41-5
Density 1.145 g/cm³
Solubility
Melting Point 59-61 °C
Formula C₁₄H₂₀N₂O₂
Boiling Point 394.736 °C at 760 mmHg
Molecular Weight 248.325
Flash Point 192.53 °C
Transport Information
Appearance
Safety 61
Risk Codes 22-50
Molecular Structure
Hazard Symbols Xn,N
Synonyms 7-Amino-2-(tert-butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline;7-Amino-2-(tert-butyloxycarbonyl)-1,2,3,4-tetrahydroisoquinoline;7-Amino-2-Boc-1,2,3,4-tetrahydroisoquinoline;7-Amino-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butylester;tert-Butyl7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate;
PSA 55.56000
LogP 3.08110

tert-Butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate Specification

The 2(1H)-Isoquinolinecarboxylic acid, 7-amino-3,4-dihydro-,1,1-dimethylethyl ester, with CAS registry number 171049-41-5, belongs to the following product category: Pharmacetical. It has the systematic name of tert-butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate. And the chemical formula of this chemical is C₁₄H₂₀N₂O₂.

Physical properties of 2(1H)-Isoquinolinecarboxylic acid, 7-amino-3,4-dihydro-,1,1-dimethylethyl ester: (1)ACD/LogP: 1.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 9; (6)ACD/BCF (pH 7.4): 11; (7)ACD/KOC (pH 5.5): 162; (8)ACD/KOC (pH 7.4): 190; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 55.56 Å²; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 71.045 cm³; (15)Molar Volume: 216.786 cm³; (16)Polarizability: 28.164×10^-24cm³; (17)Surface Tension: 47.44 dyne/cm; (18)Density: 1.145 g/cm³; (19)Flash Point: 192.53 °C; (20)Enthalpy of Vaporization: 64.48 kJ/mol; (21)Boiling Point: 394.736 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N1Cc2cc(N)ccc2CC1
(2)InChI: InChI=1/C14H20N2O2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9,15H2,1-3H3
(3)InChIKey: AGRBXKCSGCUXST-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9,15H2,1-3H3
(5)Std. InChIKey: AGRBXKCSGCUXST-UHFFFAOYSA-N

Product Name

7-AMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER

tert-Butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate Specification

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