Aspartic acid,N-(phenylmethyl)- supplier

Name
N-BENZYL ASPARTIC ACID
EINECS 226-917-8
CAS No. 5555-22-6
Article Data7
CAS DataBase
Density 1.311 g/cm³
Solubility
Melting Point 194-197 °C (decomp)
Formula C₁₁H₁₃NO₄
Boiling Point 376.7 °C at 760 mmHg
Molecular Weight 223.229
Flash Point 181.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Asparticacid, N-benzyl-, DL- (8CI);DL-Aspartic acid, N-(phenylmethyl)-;IEM 1770;NSC60241;
PSA 86.63000
LogP 1.09500

Aspartic acid,N-(phenylmethyl)- Specification

The Aspartic acid,N-(phenylmethyl)-, with the CAS registry number 5555-22-6, is also known as Asparticacid, N-benzyl-, DL- (8CI) and DL-Aspartic acid, N-(phenylmethyl)-. Its EINECS registry number is 226-917-8. This chemical's molecular formula is C₁₁H₁₃NO₄ and molecular weight is 223.2252. What's more, its IUPAC name is 2-(Benzylamino)butanedioic acid.

Physical properties about the Aspartic acid,N-(phenylmethyl)- are: (1) ACD/LogP: 1.76; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -1.65; (4) ACD/LogD (pH 7.4): -1.76; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 1; (8) ACD/KOC (pH 7.4): 1; (9) #H bond acceptors: 5; (10) #H bond donors: 3; (11) #Freely Rotating Bonds: 6; (12) Polar Surface Area: 55.84 Å²; (13) Index of Refraction: 1.576; (14) Molar Refractivity: 56.38 cm³; (15) Molar Volume: 170.2 cm³; (16) Polarizability: 22.35×10^-24 cm³; (17) Surface Tension: 59.2 dyne/cm; (18) Density: 1.311 g/cm³; (19) Flash Point: 181.6 °C; (20) Enthalpy of Vaporization: 65.87 kJ/mol; (21) Boiling Point: 376.7 °C at 760 mmHg; (22) Vapour Pressure: 2.4E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CC(NCc1ccccc1)C(=O)O
(2) InChI: InChI=1/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)
(3) InChIKey: RKSKSWSMXZYPFW-UHFFFAOYAS

The toxicity data is as follows

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	800 mg/kg (800 mg/kg)		Farmaco, Edizione Scientifica. Vol. 24, Pg. 938, 1969. Link to PubMed

Product Name

N-BENZYL ASPARTIC ACID

Aspartic acid,N-(phenylmethyl)- Specification

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