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CAS No.: | 61886-78-0 |
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Name: | CBZ-2-AMINO-2-FURANACETIC ACID |
Molecular Structure: | |
Formula: | C14H13NO5 |
Molecular Weight: | 275.261 |
Synonyms: | 2-Furanaceticacid, a-(carboxyamino)-, N-benzyl ester(7CI);Cbz-2-amino-2-furanacetic acid;2-(Benzyloxycarbonylamino)-2-(furan-2-yl)acetic acid; |
Density: | 1.333 g/cm3 |
Boiling Point: | 455.1 °C at 760 mmHg |
Flash Point: | 229 °C |
PSA: | 88.77000 |
LogP: | 2.72260 |
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The IUPAC name of Cbz-2-amino-2-furanacetic acid is 2-(furan-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid. With the CAS registry number 61886-78-0, it is also named as 2-(Benzyloxycarbonylamino)-2-(furan-2-yl)acetic acid. The product's category is Pharmacetical. In addition, its molecular formula is C14H13NO5 and molecular weight is 275.26.
The other characteristics of Cbz-2-amino-2-furanacetic acid can be summarized as: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.03; (4)ACD/LogD (pH 7.4): -1.16; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.57; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 68.98 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 68.79 cm3; (15)Molar Volume: 206.4 cm3; (16)Surface Tension: 55.2 dyne/cm; (17)Density: 1.333 g/cm3; (18)Flash Point: 229 °C; (19)Enthalpy of Vaporization: 75.32 kJ/mol; (20)Boiling Point: 455.1 °C at 760 mmHg; (21)Vapour Pressure: 4.49E-09 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1=CC=C(C=C1)COC(=O)NC(C2=CC=CO2)C(=O)O
(2)InChI: InChI=1S/C14H13NO5/c16-13(17)12(11-7-4-8-19-11)15-14(18)20-9-10-5-2-1-3-6-10/h1-8,12H,9H2,(H,15,18)(H,16,17)
(3)InChIKey: JKQGTYDVJBARBW-UHFFFAOYSA-N