(3R,4S,5R,6S)-1-Aza-4-hydroxy-5-hydroxymethyl-6-isopropyl-3-methyl-7-oxabicycl[3.3.0]octan-2-one supplier

Name
(3R,4S,5R,6S)-1-Aza-4-hydroxy-5-hydroxymethyl-6-isopropyl-3-methyl-7-oxabicycl[3.3.0]octan-2-one
EINECS
CAS No. 145452-02-4
Article Data2
CAS DataBase
Density 1.26 g/cm³
Solubility
Melting Point 160-172°C
Formula C₁₁H₁₉NO₄
Boiling Point 413.2 °C at 760 mmHg
Molecular Weight 229.27
Flash Point 203.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms (1S,6R,7S,7aS)-7-Hydroxy-7a-(hydroxymethyl)-6-methyl-1-(1-methylethyl)tetrahydro-5H-pyrrolo[1,2-c][1,3]oxazol-5-one;
PSA 70.00000
LogP -0.49310

(3R,4S,5R,6S)-1-Aza-4-hydroxy-5-hydroxymethyl-6-isopropyl-3-methyl-7-oxabicycl[3.3.0]octan-2-one Specification

The CAS registry number of (3R,4S,5R,6S)-1-Aza-4-hydroxy-5-hydroxymethyl-6-isopropyl-3-methyl-7-oxabicycl[3.3.0]octan-2-one is 145452-02-4. The systematic name is (1S,6R,7S,7aS)-7-hydroxy-7a-(hydroxymethyl)-6-methyl-1-(1-methylethyl)tetrahydro-5H-pyrrolo[1,2-c][1,3]oxazol-5-one. In addition, the molecular formula is C₁₁H₁₉NO₄ and the molecular weight is 229.27. What's more, it is a kind of white solid and belongs to the classes of Chiral Reagents; Intermediates. And should be stored in a cool and dry place.

Physical properties about (3R,4S,5R,6S)-1-Aza-4-hydroxy-5-hydroxymethyl-6-isopropyl-3-methyl-7-oxabicycl[3.3.0]octan-2-one are: (1)ACD/LogP: -0.42; (2)ACD/LogD (pH 5.5): -0.42; (3)ACD/LogD (pH 7.4): -0.42; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 14.05; (7)ACD/KOC (pH 7.4): 14.05; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 48 Å²; (12)Index of Refraction: 1.55; (13)Molar Refractivity: 57.61 cm³; (14)Molar Volume: 180.7 cm³; (15)Polarizability: 22.84 ×10^-24cm³; (16)Surface Tension: 52 dyne/cm; (17)Density: 1.26 g/cm³; (18)Flash Point: 203.7 °C; (19)Enthalpy of Vaporization: 76.93 kJ/mol; (20)Boiling Point: 413.2 °C at 760 mmHg; (21)Vapour Pressure: 1.49E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N1[C@](CO)([C@@H](OC1)C(C)C)[C@@H](O)[C@H]2C
(2)InChI: InChI=1/C11H19NO4/c1-6(2)9-11(4-13)8(14)7(3)10(15)12(11)5-16-9/h6-9,13-14H,4-5H2,1-3H3/t7-,8+,9+,11+/m1/s1
(3)InChIKey: WSCSAVPTKSPACL-HJGDQZAQBP

Product Name

(3R,4S,5R,6S)-1-Aza-4-hydroxy-5-hydroxymethyl-6-isopropyl-3-methyl-7-oxabicycl[3.3.0]octan-2-one

(3R,4S,5R,6S)-1-Aza-4-hydroxy-5-hydroxymethyl-6-isopropyl-3-methyl-7-oxabicycl[3.3.0]octan-2-one Specification

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