-
Name
3-TERT-BUTOXYCARBONYLAMINO-ISONICOTINIC ACID
- EINECS
- CAS No. 179024-65-8
- Article Data9
- CAS DataBase
- Density 1.293 g/cm3
- Solubility
- Melting Point 280°(dec)
- Formula C11H14N2O4
- Boiling Point 399.4 °C at 760 mmHg
- Molecular Weight 238.243
- Flash Point 195.3 °C
- Transport Information
- Appearance
- Safety 24/25
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3-(tert-Butoxycarbonylamino)pyridine-4-carboxylicacid;3-[N-(tert-Butoxycarbonyl)amino]isonicotinic acid;3-tert-Butoxycarbonylamino-isonicotinic acid;
- PSA 88.52000
- LogP 2.19980
3-[(tert-Butoxycarbonyl)amino]isonicotinic acid Specification
This chemical is called 3-[(tert-Butoxycarbonyl)amino]isonicotinic acid, and it can also be named as 4-pyridinecarboxylic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-. With the molecular formula of C11H14N2O4, its molecular weight is 238.24. The CAS registry number of this chemical is 179024-65-8.
Other characteristics of the 3-[(tert-Butoxycarbonyl)amino]isonicotinic acid can be summarised as followings: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.47; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.6; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 88.52 Å2; (12)Index of Refraction: 1.578; (13)Molar Refractivity: 61.15 cm3; (14)Molar Volume: 184.2 cm3; (15)Polarizability: 24.24×10-24cm3; (16)Surface Tension: 54.9 dyne/cm; (17)Density: 1.293 g/cm3; (18)Flash Point: 195.3 °C; (19)Enthalpy of Vaporization: 68.56 kJ/mol; (20)Boiling Point: 399.4 °C at 760 mmHg; (21)Vapour Pressure: 4.27E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: OC(=O)c1ccncc1NC(=O)OC(C)(C)C
2.InChI: InChI=1/C11H14N2O4/c1-11(2,3)17-10(16)13-8-6-12-5-4-7(8)9(14)15/h4-6H,1-3H3,(H,13,16)(H,14,15)
3.InChIKey: ZZXUPXUHQHTUNH-UHFFFAOYAZ
4.Std. InChI: InChI=1S/C11H14N2O4/c1-11(2,3)17-10(16)13-8-6-12-5-4-7(8)9(14)15/h4-6H,1-3H3,(H,13,16)(H,14,15)
5.Std. InChIKey: ZZXUPXUHQHTUNH-UHFFFAOYSA-N
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