CAS No.76985-10-9,Boc-3-(2-Naphthyl)-D-alanine Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	76985-10-9
Name:	Boc-3-(2-Naphthyl)-D-alanine
Article Data:	15
Cas Database

Formula:	C₁₈H₂₁NO₄
Molecular Weight:	315.369
Synonyms:	N-tert-Butoxycarbonyl-2-naphthyl-D-alanine;
Density:	1.2 g/cm³
Melting Point:	92-95 °C(lit.)
Boiling Point:	512.2 °C at 760 mmHg
Flash Point:	263.6 °C
Appearance:	off-white granular powder
Hazard Symbols:	Xi
Safety:	22-24/25
PSA:	75.63000
LogP:	3.75110

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Specification

The IUPAC name of Boc-3-(2-Naphthyl)-D-alanine is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoic acid. With the CAS registry number 76985-10-9, it is also named as N-tert-Butoxycarbonyl-2-naphthyl-D-alanine. The product's categories are Amino Acids; Phenylalanine Analogs and other Aromatic Alpha Amino Acids; Amino Acid Derivatives; Alanine [Ala, A]; Unusual Amino Acids; Boc-Amino acid series; A-amino. Besides, it is off-white granular powder, which should be stored in sealed container in a cool, dry place away from oxidizing agents. In addition, when you are using this chemical, please do not breathe dust. And you should avoid contact with skin and eyes.

The other characteristics of Boc-3-(2-Naphthyl)-D-alanine can be summarized as: (1)ACD/LogP: 4.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.12; (4)ACD/LogD (pH 7.4): 0.65; (5)ACD/BCF (pH 5.5): 7.69; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 38.65; (8)ACD/KOC (pH 7.4): 1.29; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.586; (13)Molar Refractivity: 88.3 cm³; (14)Molar Volume: 262.7 cm³; (15)Surface Tension: 48.4 dyne/cm; (16)Density: 1.2 g/cm³; (17)Flash Point: 263.6 °C; (18)Melting point: 90 °C; (19)alpha: -45 °(c=1% in ethanol); (20)Enthalpy of Vaporization: 82.48 kJ/mol; (21)Boiling Point: 512.2 °C at 760 mmHg; (22)Vapour Pressure: 2.58E-11 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc2ccc1c(cccc1)c2
(2)InChI: InChI=1/C18H21NO4/c1-18(2,3)23-17(22)19-15(16(20)21)11-12-8-9-13-6-4-5-7-14(13)10-12/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1
(3)InChIKey: URKWHOVNPHQQTM-HNNXBMFYBT
(4)Std. InChI: InChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-15(16(20)21)11-12-8-9-13-6-4-5-7-14(13)10-12/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1
(5)Std. InChIKey: URKWHOVNPHQQTM-HNNXBMFYSA-N