CAS No.118219-23-1,(S)-2-CBZ-AMINO-BUTANE-1,4-DIOL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	118219-23-1
Name:	(S)-2-CBZ-AMINO-BUTANE-1,4-DIOL
Article Data:	7

Formula:	C₁₂H₁₇NO₄
Molecular Weight:	239.271
Synonyms:	Carbamicacid, [(1S)-3-hydroxy-1-(hydroxymethyl)propyl]-, phenylmethyl ester (9CI);Carbamic acid, [3-hydroxy-1-(hydroxymethyl)propyl]-, phenylmethyl ester, (S)-;benzyl [(1S)-3-hydroxy-1-(hydroxymethyl)propyl]carbamate;Carbamic acid, N-[(1S)-3-hydroxy-1-(hydroxymethyl)propyl]-, phenylmethyl ester;Benzyl [(2S)-1,4-dihydroxybutan-2-yl]carbamate;
Density:	1.22 g/cm³
Boiling Point:	461 °C at 760 mmHg
Flash Point:	232.6 °C
Appearance:	White to off-white powder
PSA:	78.79000
LogP:	1.04700

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Specification

The (S)-2-Cbz-aminobutane-1,4-diol, with the CAS registry number 118219-23-1, has the systematic name of benzyl [(1S)-3-hydroxy-1-(hydroxymethyl)propyl]carbamate. It is a kind of organics, and should belongs to the category of API intermediates. And the molecular formula of this chemical is C₁₂H₁₇NO₄.

The physical properties of (S)-2-Cbz-aminobutane-1,4-diol are as followings: (1)ACD/LogP: 0.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.61; (4)ACD/LogD (pH 7.4): 0.61; (5)ACD/BCF (pH 5.5): 1.73; (6)ACD/BCF (pH 7.4): 1.72; (7)ACD/KOC (pH 5.5): 51.42; (8)ACD/KOC (pH 7.4): 51.42; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 48 Å²; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 62.73 cm³; (15)Molar Volume: 195.9 cm³; (16)Polarizability: 24.86×10^-24cm³; (17)Surface Tension: 52.1 dyne/cm; (18)Density: 1.22 g/cm³; (19)Flash Point: 232.6 °C; (20)Enthalpy of Vaporization: 76.04 kJ/mol; (21)Boiling Point: 461 °C at 760 mmHg; (22)Vapour Pressure: 2.71E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCc1ccccc1)N[C@@H](CCO)CO
(2)InChI: InChI=1/C12H17NO4/c14-7-6-11(8-15)13-12(16)17-9-10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2,(H,13,16)/t11-/m0/s1
(3)InChIKey: UZEHYMIWBJBOPW-NSHDSACABL