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1999-45-7

Basic Information
CAS No.: 1999-45-7
Name: Phenylalanine, alanyl-
Article Data: 4
Cas Database
Molecular Structure:
Molecular Structure of 1999-45-7 (Phenylalanine, alanyl-)
Formula: C12H16N2O3
Molecular Weight: 236.271
Synonyms: Alanine,N-DL-alanyl-3-phenyl- (7CI);Alanine, N-DL-alanyl-3-phenyl-, DL- (8CI);DL-Phenylalanine, N-DL-alanyl-;DL-Ala-DL-Phe;DL-Alanyl-DL-phenylalanine;NSC118375;
EINECS: 217-885-6
Density: 1.222 g/cm3
Melting Point: N/A
Boiling Point: 487.6 ºC at 760 mmHg
Flash Point: 248.7 ºC
Solubility: almost transparency
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 92.42000
LogP: 1.23690
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Specification

The Phenylalanine, alanyl-, with the CAS registry number 1999-45-7, is also known as 2-[(2-Aminopropanoyl)amino]-3-phenylpropanoic acid. It belongs to the product categories of Biochemistry; Oligopeptides; Peptide Synthesis. Its EINECS registry number is 217-885-6. This chemical's molecular formula is C12H16N2O3 and molecular weight is 236.27. What's more, its systematic name is called Alanylphenylalanine. It should be kept at 2-8 °C.

Physical properties about Phenylalanine, alanyl- are: (1) ACD/LogP: 0.69; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -1.81; (4) ACD/LogD (pH 7.4): -1.89; (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: 4; (11) #Freely Rotating Bonds: 6; (12) Polar Surface Area: 49.85 Å2; (13) Index of Refraction: 1.565; (14) Molar Refractivity: 62.97 cm3; (15) Molar Volume: 193.2 cm3; (16) Surface Tension: 53 dyne/cm; (17) Density: 1.222 g/cm3; (18) Flash Point: 248.7 °C; (19) Enthalpy of Vaporization: 79.37 kJ/mol; (20) Boiling Point: 487.6 °C at 760 mmHg; (21) Vapour Pressure: 2.54E-10 mmHg at 25 °C.

Uses of Phenylalanine, alanyl-: it is used to produce other chemicals. For example, it is used to 2-[2-(2-Cyano-ethylamino)-propionylamino]-3-phenyl-propionic acid. The reaction occurs with reagent Triethylamine at ambient temperature. The reaction time is 24 hours. The yield is 95 %.



You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C(NC(=O)C(N)C)Cc1ccccc1
(2) InChI: InChI=1/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)
(3) InChIKey: OMNVYXHOSHNURL-UHFFFAOYAJ