CAS No.1947-00-8,N-Benzyloxycarbonyl-6-aminohexanoic acid Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	1947-00-8
Name:	N-Benzyloxycarbonyl-6-aminohexanoic acid
Article Data:	54

Formula:	C₁₄H₁₉NO₄
Molecular Weight:	265.309
Synonyms:	Hexanoicacid, 6-(carboxyamino)-, N-benzyl ester (6CI,7CI,8CI);6-(Benzyloxycarbonylamino)caproic acid;6-(N-Benzyloxycarbonylamino)hexanoicacid;6-(N-Carbobenzyloxyamino)hexanoic acid;6-[(Benzyloxycarbonyl)amino]hexanoic acid;6-[(Carbobenzyloxy)amino]caproicacid;Carbobenzoxy-e-aminocaproic acid;N-(Benzyloxycarbonyl)-6-aminocaproic acid;N-(Benzyloxycarbonyl)-6-aminohexanoic acid;N-(Benzyloxycarbonyl)-e-aminocaproic acid;N-(Carbobenzoxy)-6-aminocaproic acid;NSC 92812;VIB 197;
EINECS:	217-748-0
Density:	1.163 g/cm³
Melting Point:	54-57 °C(lit.)
Boiling Point:	468.427 °C at 760 mmHg
Flash Point:	237.096 °C
Appearance:	white solid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	75.63000
LogP:	2.94870

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Specification

The Hexanoic acid,6-[[(phenylmethoxy)carbonyl]amino]-, with the CAS registry number 1947-00-8 and EINECS registry number 217-748-0, has the IUPAC name of 6-(phenylmethoxycarbonylamino)hexanoic acid. It is a kind of white solid, and belongs to the following product categories: Chemical Amines; Amines; Aromatics. The molecular formula of the chemical is C₁₄H₁₉NO₄.

The characteristics of Hexanoic acid,6-[[(phenylmethoxy)carbonyl]amino]- are as followings: (1)ACD/LogP: 2.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.46; (4)ACD/LogD (pH 7.4): -0.34; (5)ACD/BCF (pH 5.5): 4.78; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 62.19; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.53; (14)Molar Refractivity: 70.53 cm³; (15)Molar Volume: 228.2 cm³; (16)Polarizability: 27.96×10^-24cm³; (17)Surface Tension: 46.8 dyne/cm; (18)Density: 1.162 g/cm³; (19)Flash Point: 237.1 °C; (20)Enthalpy of Vaporization: 76.97 kJ/mol; (21)Boiling Point: 468.4 °C at 760 mmHg; (22)Vapour Pressure: 1.41E-09 mmHg at 25°C.

Preparation of Hexanoic acid,6-[[(phenylmethoxy)carbonyl]amino]-: This chemical can be prepared by carbonochloridic acid benzyl ester and 6-amino-hexanoic acid. The reaction will need reagent aq. NaOH. The reaction time is 1.5 hours with pH of 10, and the yield is about 89%.

Uses of Hexanoic acid,6-[[(phenylmethoxy)carbonyl]amino]-: It can react with 2-methyl-propene to produce 6-benzyloxycarbonylamino-hexanoic acid tert-butyl ester. This reaction will need reagent H₂SO₄, and the menstruum CH₂Cl₂. The reaction time is 4 days with temperature of 20°C, and the yield is about 86%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)CCCCCNC(=O)OCc1ccccc1
(2)InChI: InChI=1/C14H19NO4/c16-13(17)9-5-2-6-10-15-14(18)19-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)(H,16,17)
(3)InChIKey: RXQDBVWDABAAHL-UHFFFAOYAA