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CAS No.: | 275826-46-5 |
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Name: | (S)-3-AMINO-3-(1-NAPHTHYL)-PROPIONIC ACID |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C13H13NO2 |
Molecular Weight: | 215.252 |
Synonyms: | (S)-3-Amino-3-(1-naphthyl)propanoicacid;(S)-3-Amino-3-(1-naphthyl)-propionic acid; |
Density: | 1.252 g/cm3 |
Melting Point: | 227-229 °C |
Boiling Point: | 412.3 °C at 760 mmHg |
Flash Point: | 203.2 °C |
PSA: | 63.32000 |
LogP: | 3.01460 |
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The 1-Naphthalenepropanoicacid, β-amino-, (βS)-, with the CAS registry number 275826-46-5, has the systematic name of (3S)-3-amino-3-naphthalen-1-ylpropanoic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C13H13NO2.
The characteristics of 1-Naphthalenepropanoicacid, β-amino-, (βS)- are as followings: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.36; (4)ACD/LogD (pH 7.4): -0.36; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.1; (8)ACD/KOC (pH 7.4): 1.09; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.658; (14)Molar Refractivity: 63.38 cm3; (15)Molar Volume: 171.9 cm3; (16)Polarizability: 25.12×10-24cm3; (17)Surface Tension: 59.2 dyne/cm; (18)Density: 1.252 g/cm3; (19)Flash Point: 203.2 °C; (20)Enthalpy of Vaporization: 70.11 kJ/mol; (21)Boiling Point: 412.3 °C at 760 mmHg; (22)Vapour Pressure: 1.54E-07 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C[C@H](N)c2cccc1ccccc12
(2)InChI: InChI=1/C13H13NO2/c14-12(8-13(15)16)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1
(3)InChIKey: BIOQBKBTOAMMDG-LBPRGKRZBN