1H-Pyrrolizine-1-carboxylicacid, hexahydro-2-hydroxy-2-methyl-, methyl ester, (1R,2R,7aR)-rel- supplier

Name
methyl (1S,2R,8S)-2-hydroxy-2-methyl-1,3,5,6,7,8-hexahydropyrrolizine- 1-carboxylate
EINECS
CAS No. 91108-31-5
Density 1.2g/cm³
Solubility
Melting Point
Formula C₁₀H₁₇NO₃
Boiling Point 279 °C at 760 mmHg
Molecular Weight 199.25
Flash Point 122.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 49.77000
LogP -0.05750

1H-Pyrrolizine-1-carboxylicacid, hexahydro-2-hydroxy-2-methyl-, methyl ester, (1R,2R,7aR)-rel- 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

Product Name

methyl (1S,2R,8S)-2-hydroxy-2-methyl-1,3,5,6,7,8-hexahydropyrrolizine- 1-carboxylate

1H-Pyrrolizine-1-carboxylicacid, hexahydro-2-hydroxy-2-methyl-, methyl ester, (1R,2R,7aR)-rel- Specification

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