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(S)-3-Cbz-aminobutylamine

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Name

(S)-3-Cbz-aminobutylamine

EINECS N/A
CAS No. 168828-15-7 Density 1.086 g/cm3
PSA 64.35000 LogP 2.74130
Solubility N/A Melting Point N/A
Formula C12H18N2O2 Boiling Point 373.764 °C at 760 mmHg
Molecular Weight 222.28 Flash Point 179.846 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 168828-15-7 ((S)-3-CBZ-AMINO-BUTYLAMINE) Hazard Symbols N/A
Synonyms

Benzyl [(2S)-4-aminobutan-2-yl]carbamate;

 

(S)-3-Cbz-aminobutylamine Specification

The (S)-3-Cbz-aminobutylamine, with the CAS registry number 168828-15-7, is also known as Benzyl [(2S)-4-aminobutan-2-yl]carbamate and Carbamic acid,N-[(1S)-3-amino-1-methylpropyl]-, phenylmethyl ester. This chemical's molecular formula is C12H18N2O2 and molecular weight is 222.28. What's more, its systematic name is called benzyl N-[(1S)-3-Amino-1-methyl-propyl]carbamate.

Physical properties about (S)-3-Cbz-aminobutylamine are: (1) ACD/LogP: 1.75; (2) # of Rule of 5 Violations: 0; (3) ACD/BCF (pH 5.5): 1; (4) ACD/BCF (pH 7.4): 1; (5) ACD/KOC (pH 5.5): 1; (6) ACD/KOC (pH 7.4): 1; (7) #H bond acceptors: 4; (8) #H bond donors: 3; (9) #Freely Rotating Bonds: 7; (10) Polar Surface Area: 64.35 Å2; (11) Index of Refraction: 1.53; (12) Molar Refractivity: 63.197 cm3; (13) Molar Volume: 204.63 cm3; (14) Surface Tension: 42.383 dyne/cm; (15) Density: 1.086 g/cm3; (16) Flash Point: 179.846 °C; (17) Enthalpy of Vaporization: 62.107 kJ/mol; (18) Boiling Point: 373.764 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: C[C@@H](CCN)NC(=O)OCc1ccccc1
(2) InChI: InChI=1/C12H18N2O2/c1-10(7-8-13)14-12(15)16-9-11-5-3-2-4-6-11/h2-6,10H,7-9,13H2,1H3,(H,14,15)/t10-/m0/s1 
(3) InChIKey: WOKDIYCOYIKOQP-JTQLQIEIBJ

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