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| CAS No.: | 91108-31-5 |
|---|---|
| Name: | methyl (1S,2R,8S)-2-hydroxy-2-methyl-1,3,5,6,7,8-hexahydropyrrolizine- 1-carboxylate |
| Molecular Structure: | |
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| Formula: | C10H17NO3 |
| Molecular Weight: | 199.25 |
| Synonyms: | 1H-Pyrrolizine-1-carboxylicacid, hexahydro-2-hydroxy-2-methyl-, methyl ester, (1a,2a,7aa)- (9CI);1H-Pyrrolizine-1-carboxylic acid,hexahydro-2-hydroxy-2-methyl-, methyl ester, (1a,2a,7aa)-(?à)-;(?à)-Tussilagine; |
| Density: | 1.2g/cm3 |
| Boiling Point: | 279 °C at 760 mmHg |
| Flash Point: | 122.5 °C |
| PSA: | 49.77000 |
| LogP: | -0.05750 |
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- Total:3 Page 1 of 1 1
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Specification
The 1H-Pyrrolizine-1-carboxylicacid, hexahydro-2-hydroxy-2-methyl-, methyl ester, (1R,2R,7aR)-rel-, with CAS registry number 91108-31-5, has the systematic name of methyl (1S,2R,7aS)-2-hydroxy-2-methylhexahydro-1H-pyrrolizine-1-carboxylate. And the chemical formula of this chemical is C10H17NO3.
Physical properties of 1H-Pyrrolizine-1-carboxylicacid, hexahydro-2-hydroxy-2-methyl-, methyl ester, (1R,2R,7aR)-rel-: (1)ACD/LogP: 0.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.41; (4)ACD/LogD (pH 7.4): -0.93; (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): 1.68; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 51.49 cm3; (15)Molar Volume: 165.6 cm3; (16)Polarizability: 20.41×10-24cm3; (17)Surface Tension: 46.4 dyne/cm; (18)Density: 1.2 g/cm3; (19)Flash Point: 122.5 °C; (20)Enthalpy of Vaporization: 60.08 kJ/mol; (21)Boiling Point: 279 °C at 760 mmHg; (22)Vapour Pressure: 0.000502 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)[C@H]2[C@H]1N(CCC1)C[C@@]2(O)C
(2)InChI: InChI=1/C10H17NO3/c1-10(13)6-11-5-3-4-7(11)8(10)9(12)14-2/h7-8,13H,3-6H2,1-2H3/t7-,8+,10-/m0/s1
(3)InChIKey: LADVYSUMGRTFSZ-XKSSXDPKBX
(4)Std. InChI: InChI=1S/C10H17NO3/c1-10(13)6-11-5-3-4-7(11)8(10)9(12)14-2/h7-8,13H,3-6H2,1-2H3/t7-,8+,10-/m0/s1
(5)Std. InChIKey: LADVYSUMGRTFSZ-XKSSXDPKSA-N