CAS No.221352-46-1,1,3-DIHYDRO-ISOINDOLE-1,2-DICARBOXYLIC ACID 2-TERT-BUTYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	221352-46-1
Name:	1,3-DIHYDRO-ISOINDOLE-1,2-DICARBOXYLIC ACID 2-TERT-BUTYL ESTER
Article Data:	3

Formula:	C₁₄H₁₇NO₄
Molecular Weight:	263.293
Synonyms:	1,3-DIHYDRO-ISOINDOLE-1,2-DICARBOXYLIC ACID 2-TERT-BUTYL ESTER;BOC-DISC;BOC-DISC-OH;BOC-(R,S)-1,3-DIHYDRO-2H-ISOINDOLE CARBOXYLIC ACID;RARECHEM EM WB 0120;(R,S)-BOC-1,3-DIHYDRO-2H-ISOINDOLE CARBOXYLIC ACID;(R,S)-BOC-1,3-DIHYDRO-2H-ISOINDOLE CARBOXYLIC ACID (Boc-Disc-OH);N-Boc-isoindoline-1-carboxylic acid
Density:	1.259g/cm³
Boiling Point:	419.9 °C at 760 mmHg
Flash Point:	207.8 °C
Hazard Symbols:	N
Risk Codes:	50
Safety:	61
PSA:	66.84000
LogP:	2.50090

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Specification

The 2H-Isoindole-1,2-dicarboxylicacid, 1,3-dihydro-, 2-(1,1-dimethylethyl) ester, with CAS registry number 221352-46-1, belongs to the following product category: Pharmacetical. It has the systematic name of 2-(tert-butoxycarbonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid. This chemical should be stored at the temperature of -15°C. And the chemical formula of this chemical is C₁₄H₁₇NO₄.

Physical properties of 2H-Isoindole-1,2-dicarboxylicacid, 1,3-dihydro-, 2-(1,1-dimethylethyl) ester: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.4; (4)ACD/LogD (pH 7.4): -1.93; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.81; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 68.3 cm³; (15)Molar Volume: 209 cm³; (16)Polarizability: 27.07×10^-24cm³; (17)Surface Tension: 51.9 dyne/cm; (18)Density: 1.259 g/cm³; (19)Flash Point: 207.8 °C; (20)Enthalpy of Vaporization: 71.03 kJ/mol; (21)Boiling Point: 419.9 °C at 760 mmHg; (22)Vapour Pressure: 8.4E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N2C(c1ccccc1C2)C(=O)O
(2)InChI: InChI=1/C14H17NO4/c1-14(2,3)19-13(18)15-8-9-6-4-5-7-10(9)11(15)12(16)17/h4-7,11H,8H2,1-3H3,(H,16,17)
(3)InChIKey: BBMCBMREDOQCDU-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-8-9-6-4-5-7-10(9)11(15)12(16)17/h4-7,11H,8H2,1-3H3,(H,16,17)
(5)Std. InChIKey: BBMCBMREDOQCDU-UHFFFAOYSA-N