-
Name
BOC-(S)-3-AMINO-5-HEXENOIC ACID
- EINECS
- CAS No. 270263-03-1
- Article Data2
- CAS DataBase
- Density 1.079 g/cm3
- Solubility
- Melting Point
- Formula C11H19NO4
- Boiling Point 372.23 °C at 760 mmHg
- Molecular Weight 229.276
- Flash Point 178.919 °C
- Transport Information
- Appearance
- Safety 26-24/25
- Risk Codes 22-36/37/38
-
Molecular Structure
- Hazard Symbols Xn
- Synonyms 5-Hexenoic acid,3-[[(1,1-dimethylethoxy)carbonyl]amino]-, (3S)-;N-T-Butoxycarbonyl-(S)-3-amino-5-hexenoic acid;Boc-(S)-3-Amino-5-hexenoic acid;
- PSA
- LogP
(3S)-3-[[(tert-Butoxy)carbonyl]amino]-5-hexenoic acid Specification
The Boc-(S)-3-Amino-5-hexenoic acid, with the CAS registry number 270263-03-1, is also known as N-T-Butoxycarbonyl-(S)-3-amino-5-hexenoic acid. It belongs to the product categories of 3-Amino-4-phenylbutyric Acid Analogs; 3-Amino-4-phenylbutanoic Acid Analogs; B-Amino. This chemical's molecular formula is C11H19NO4 and molecular weight is 229.27. What's more, its systematic name is (3S)-3-[(tert-butoxycarbonyl)amino]hex-5-enoic acid. It is irritant.
Physical properties of Boc-(S)-3-Amino-5-hexenoic acid are: (1)ACD/LogP: 2.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.81; (4)ACD/LogD (pH 7.4): -0.98; (5)ACD/BCF (pH 5.5): 1.22; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.87; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.472; (14)Molar Refractivity: 59.59 cm3; (15)Molar Volume: 212.5 cm3; (16)Surface Tension: 37.4 dyne/cm; (17)Density: 1.078 g/cm3; (18)Flash Point: 178.9 °C; (19)Enthalpy of Vaporization: 68.01 kJ/mol; (20)Boiling Point: 372.2 °C at 760 mmHg; (21)Vapour Pressure: 1.45E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@H](CC(=O)O)C\C=C
(2)InChI: InChI=1S/C11H19NO4/c1-5-6-8(7-9(13)14)12-10(15)16-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,15)(H,13,14)/t8-/m0/s1
(3)InChIKey: RFHPQLCVYMBPRF-QMMMGPOBSA-N
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