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2-Naphthalenecarboxylicacid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-1,2,3,4-tetrahydro-

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Name

2-Naphthalenecarboxylicacid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-1,2,3,4-tetrahydro-

EINECS 205-525-8
CAS No. 98569-12-1 Density 1.2 g/cm3
PSA 75.63000 LogP 2.91430
Solubility soluble in water,soluble in methanol, chloroform Melting Point 185-187 °C
Formula C16H21NO4 Boiling Point 472.2 °C at 760 mmHg
Molecular Weight 291.34 Flash Point 239.4 °C
Transport Information N/A Appearance white to almost white granular crystalline powder
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 98569-12-1 (2-(TERT-BUTOXYCARBONYLAMINO)-1,2,3,4-TETRAHYDRONAPHTHALENE-2-CARBOXYLIC ACID) Hazard Symbols Xi
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-;

 

2-Naphthalenecarboxylicacid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-1,2,3,4-tetrahydro- 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

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