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| CAS No.: | 40856-44-8 |
|---|---|
| Name: | (S)-3-Amino-3-phenylpropanoic acid |
| Article Data: | 70 |
| Molecular Structure: | |
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| Formula: | C9H11NO2 |
| Molecular Weight: | 165.192 |
| Synonyms: | Benzenepropanoicacid, b-amino-, (S)-;(-)-3-Amino-3-phenylpropanoic acid;(-)-b-Aminobenzenepropanoic acid;(S)-b-Phenylalanine;D-3-Amino-3-phenylpropionic acid; |
| EINECS: | 609-874-3 |
| Density: | 1.198 g/cm3 |
| Melting Point: | 251-253 °C(Solv: water (7732-18-5); acetone (67-64-1)) |
| Boiling Point: | 307.5 °C at 760 mmHg |
| Flash Point: | 139.8 °C |
| PSA: | 63.32000 |
| LogP: | 1.86140 |
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Specification
The IUPAC name of this chemical is (3S)-3-amino-3-phenylpropanoic acid. With the CAS registry number 40856-44-8, it is also named as Benzenepropanoic acid, β-amino-, (βS)-. The product's categories are 3-Amino-3-phenylpropanoic Acid Analogs; Alcohol Aldehyde & Acid Series; API Intermediates. In addition, the formula is C9H11NO2 and the molecular weight is 165.19.
The other characteristics of (S)-3-Amino-3-phenylpropanoic acid can be summarized as: (1)ACD/LogP: 0.91; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 29.54 Å2; (11)Index of Refraction: 1.574; (12)Molar Refractivity: 45.53 cm3; (13)Molar Volume: 137.8 cm3; (14)Polarizability: 18.05×10-24 cm3; (15)Surface Tension: 53.7 dyne/cm; (16)Density: 1.198 g/cm3; (17)Flash Point: 139.8 °C; (18)Enthalpy of Vaporization: 57.88 kJ/mol; (19)Boiling Point: 307.5 °C at 760 mmHg; (20)Vapour Pressure: 0.000313 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)C[C@H](N)c1ccccc1
2. InChI:InChI=1/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
3. InChIKey:UJOYFRCOTPUKAK-QMMMGPOBBX
4. Std. InChI:InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
5. Std. InChIKey:UJOYFRCOTPUKAK-QMMMGPOBSA-N