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CAS No.: | 25691-37-6 |
---|---|
Name: | Boc-L-2,4-diaminobutyric acid |
Article Data: | 21 |
Molecular Structure: | |
Formula: | C9H18N2O4 |
Molecular Weight: | 218.253 |
Synonyms: | Butanoicacid, 4-amino-2-[[(1,1-dimethylethoxy)carbonyl]amino]-, (S)-;Butyric acid,4-amino-2-(carboxyamino)-, N-tert-butyl ester, L- (8CI);(S)-4-Amino-2-(tert-butoxycarbonylamino)butanoic acid;Boc-Dab-OH; |
EINECS: | 624-609-1 |
Density: | 1.16 g/cm3 |
Melting Point: | 192-194 °C |
Boiling Point: | 385.5 °C at 760 mmHg |
Flash Point: | 186.9 °C |
Hazard Symbols: | Xi |
Risk Codes: | 38-41 |
Safety: | 26-39 |
PSA: | 101.65000 |
LogP: | 1.40430 |
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This chemical is called Butanoic acid, 4-amino-2-[[(1,1-dimethylethoxy)carbonyl]amino]-, (2S)-, and its CAS registry number is 25691-37-6. With the molecular formula of C9H18N2O4, its molecular weight is 218.25.
Other characteristics of the Butanoic acid, 4-amino-2-[[(1,1-dimethylethoxy)carbonyl]amino]-, (2S)- can be summarised as followings: (1)ACD/LogP: 0.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.76; (4)ACD/LogD (pH 7.4): -1.76; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 66.84 Å2; (13)Index of Refraction: 1.487; (14)Molar Refractivity: 54.13 cm3; (15)Molar Volume: 188.1 cm3; (16)Polarizability: 21.46×10-24cm3; (17)Surface Tension: 44.6 dyne/cm; (18)Density: 1.16 g/cm3; (19)Flash Point: 186.9 °C; (20)Enthalpy of Vaporization: 69.63 kJ/mol; (21)Boiling Point: 385.5 °C at 760 mmHg; (22)Vapour Pressure: 5.18E-07 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](C([O-])=O)CC[NH3+]
2.InChI: InChI=1/C9H18N2O4/c1-9(2,3)15-8(14)11-6(4-5-10)7(12)13/h6H,4-5,10H2,1-3H3,(H,11,14)(H,12,13)/t6-/m0/s1
3.InChIKey: MDCPCLPRWLKUIQ-LURJTMIEBA