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3616-42-0

Basic Information
CAS No.: 3616-42-0
Name: D-GLUCOSAMINE 6-PHOSPHATE
Molecular Structure:
Molecular Structure of 3616-42-0 (D-GLUCOSAMINE 6-PHOSPHATE)
Formula: C6H14NO8P
Molecular Weight: 259.153
Synonyms: Glucosamine6-phosphate (6CI);2-Amino-2-deoxy-D-glucose 6-phosphate;2-Amino-2-deoxyglucose 6-phosphate;2-Amino-D-glucose-6-phosphate;D-Glucosamine 6-phosphate;
Density: 1.749 g/cm3
Boiling Point: 652.2 °C at 760 mmHg
Flash Point: 348.3 °C
PSA: 172.51000
LogP: -2.43770
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Specification

The D-Glucose,2-amino-2-deoxy-, 6-(dihydrogen phosphate), with the CAS registry number 3616-42-0, has the systematic name of 2-amino-2-deoxy-6-O-phosphono-D-glucose. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C6H14NO8P.

The characteristics of D-Glucose,2-amino-2-deoxy-, 6-(dihydrogen phosphate) are as followings: (1)ACD/LogP: -2.55; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -5.13; (4)ACD/LogD (pH 7.4): -6.4; (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: 9; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 102.57 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 49.69 cm3; (15)Molar Volume: 148.1 cm3; (16)Polarizability: 19.7×10-24cm3; (17)Surface Tension: 104.6 dyne/cm; (18)Density: 1.749 g/cm3; (19)Flash Point: 348.3 °C; (20)Enthalpy of Vaporization: 110.05 kJ/mol; (21)Boiling Point: 652.2 °C at 760 mmHg; (22)Vapour Pressure: 8.94E-20 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](C=O)N
(2)InChI: InChI=1/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1
(3)InChIKey: AEJSSXDYDSUOOZ-SLPGGIOYBP