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| CAS No.: | 60142-89-4 |
|---|---|
| Name: | BOC-7-AMINO-HEPTANOIC ACID |
| Molecular Structure: | |
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| Formula: | C12H23NO4 |
| Molecular Weight: | 245.319 |
| Synonyms: | 7-(tert-Butoxycarbonylamino)heptanoicacid;BOC-7-Aminoheptanoic acid;N-tert-Butoxycarbonyl-7-aminoheptanoic acid;7-[(tert-butoxycarbonyl)amino]heptanoic acid;7-(Boc-amino)enanthic acid;7-Aminoheptanoic acid, N-t-butoxycarbonyl-;BOC-7-AMINO-HEPTANOIC ACID;N-Boc-7-aminoheptanoic acid;Boc-7-Ahp-OH;7-Aminoheptanoic acid, N-BOC protected; |
| Density: | 1.05g/cm3 |
| Melting Point: | 56-60 °C |
| Boiling Point: | 393.1 °C at 760 mmHg |
| Flash Point: | 191.6 °C |
| Hazard Symbols: |
 Xi
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| PSA: | 75.63000 |
| LogP: | 2.93710 |
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Specification
The Boc-7-Amino-Heptanoic Acid, with the CAS registry number 60142-89-4, has the systematic name of 7-[(tert-butoxycarbonyl)amino]heptanoic acid. It belongs to the product category of Unusual amino acids. And it should be stored at 2-8°C. The molecular formula of the chemical is C12H23NO4.
The characteristics of Boc-7-Amino-Heptanoic Acid are as followings: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.39; (4)ACD/LogD (pH 7.4): -0.4; (5)ACD/BCF (pH 5.5): 4.31; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 58.43; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.464; (14)Molar Refractivity: 64.54 cm3; (15)Molar Volume: 233.5 cm3; (16)Polarizability: 25.58×10-24cm3; (17)Surface Tension: 37.7 dyne/cm; (18)Density: 1.05 g/cm3; (19)Flash Point: 191.6 °C; (20)Enthalpy of Vaporization: 70.58 kJ/mol; (21)Boiling Point: 393.1 °C at 760 mmHg; (22)Vapour Pressure: 2.82E-07 mmHg at 25°C.
Preparation of Boc-7-Amino-Heptanoic Acid: This chemical can be prepared by 7-amino-heptanoic acid and di-tert-butyl dicarbonate. The reaction will need reagent 5M aq. NaOH, and the menstruum 2-methyl-propan-2-ol. The reaction temperature is 20°C, and the yield is about 82%.
Uses of Boc-7-Amino-Heptanoic Acid: It can react with N,O-dimethyl-hydroxylamine; hydrochloride to produce [6-(methoxy-methyl-carbamoyl)-hexyl]-carbamic acid tert-butyl ester. This reaction will need reagent EDC, DMAP and (i-Pr)2EtN, and the menstruum CH2Cl2. The reaction time is 16 hours with ambient temperature, and the yield is about 76%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)NCCCCCCC(=O)O
(2)InChI: InChI=1/C12H23NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8-10(14)15/h4-9H2,1-3H3,(H,13,16)(H,14,15)
(3)InChIKey: HJENAZQPOGVAEK-UHFFFAOYAT