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98569-12-1

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Basic Information
CAS No.: 98569-12-1
Name: 2-(TERT-BUTOXYCARBONYLAMINO)-1,2,3,4-TETRAHYDRONAPHTHALENE-2-CARBOXYLIC ACID
Molecular Structure:
Molecular Structure of 98569-12-1 (2-(TERT-BUTOXYCARBONYLAMINO)-1,2,3,4-TETRAHYDRONAPHTHALENE-2-CARBOXYLIC ACID)
Formula: C16H21NO4
Molecular Weight: 291.34
Synonyms: 2-Naphthalenecarboxylicacid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-1,2,3,4-tetrahydro-, (?à)-;2-tert-Butoxycarbonylamino-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;2-[(tert-butoxycarbonyl)amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;2-Naphthalenecarboxylic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-1,2,3,4-tetrahydro-;
EINECS: 205-525-8
Density: 1.2 g/cm3
Melting Point: 185-187 °C
Boiling Point: 472.2 °C at 760 mmHg
Flash Point: 239.4 °C
Solubility: soluble in water,soluble in methanol, chloroform
Appearance: white to almost white granular crystalline powder
Hazard Symbols: Xi
Safety: 24/25
PSA: 75.63000
LogP: 2.91430
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Specification

The 2-Naphthalenecarboxylicacid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-1,2,3,4-tetrahydro-, with the CAS registry number 98569-12-1, has the systematic name of 2-[(tert-butoxycarbonyl)amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid. It is a kind of white to almost white granular crystalline powder, and the molecular formula of the chemical is C16H21NO4. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes, and it should be stored at 0-6°C.

The characteristics of 2-Naphthalenecarboxylicacid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-1,2,3,4-tetrahydro- are as followings: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.33; (4)ACD/LogD (pH 7.4): -0.12; (5)ACD/BCF (pH 5.5): 1.88; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.75; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 78.18 cm3; (15)Molar Volume: 241 cm3; (16)Polarizability: 30.99×10-24cm3; (17)Surface Tension: 50.2 dyne/cm; (18)Density: 1.2 g/cm3; (19)Flash Point: 239.4 °C; (20)Enthalpy of Vaporization: 77.44 kJ/mol; (21)Boiling Point: 472.2 °C at 760 mmHg; (22)Vapour Pressure: 1.01E-09 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)NC2(C(=O)O)Cc1c(cccc1)CC2
(2)InChI: InChI=1/C16H21NO4/c1-15(2,3)21-14(20)17-16(13(18)19)9-8-11-6-4-5-7-12(11)10-16/h4-7H,8-10H2,1-3H3,(H,17,20)(H,18,19)
(3)InChIKey: DSDQZWPRZHNCIX-UHFFFAOYAS