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CAS No. : | 22972-51-6 | MDL No. : | MFCD08460036 |
Formula : | C10H16O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MKPMHJQMNACGDI-VHSXEESVSA-N |
M.W : | 152.23 | Pubchem ID : | 11105550 |
Synonyms : |
(1S,4R)-p-Mentha-2,8-dien-1-ol
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.6 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 48.32 |
TPSA : | 20.23 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.52 cm/s |
Log Po/w (iLOGP) : | 2.52 |
Log Po/w (XLOGP3) : | 2.4 |
Log Po/w (WLOGP) : | 2.28 |
Log Po/w (MLOGP) : | 2.2 |
Log Po/w (SILICOS-IT) : | 2.05 |
Consensus Log Po/w : | 2.29 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.23 |
Solubility : | 0.897 mg/ml ; 0.00589 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.47 |
Solubility : | 0.52 mg/ml ; 0.00342 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.47 |
Solubility : | 5.21 mg/ml ; 0.0342 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.61 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P280-P302+P352-P304+P340-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | at 180℃; Pyrolysis | The 1S,2S,5R-N,N,2-trimethyl-2-hydroxy-5-isopropenylcyclohexamine oxide (1.430 g, 6.7 mmol) was heated in a Kugelrohr oven at 180 C under vacuum (1 mmHg) until all the solid residue had disappeared. The yellow distillate (1.317 g) was subjected to flash chromatography (2:3, diethyl ether: hexane) to obtain the colorless oil of 6 (0.752g, 74percent). Rf 0.32 (2:3 Et2O : hexane); [α]D26: +60 (1.0, CHCl3), lit.4 [α]D23: +53.8 (CHCl3); IR (SeZn): 3354 (m, broad, O–H), 2967 (m, C–H), 2935 (m, C-H), 2861 (m, C-H), 1644 (m, C=C), 1105 (s, C-O), 888 (s, C=C-H bend), 736 (s, C=C-H bend) cm-1; 1H NMR (500 MHz, CDCl3): δ 5.70 (1H, ddd, 3JH2-H3 10.0 Hz, 4JH2-H4 2.4 Hz, 4JH2-H6 1.4 Hz, H2), 5.65 (1H, ddd, 3JH3-H2 10.0 Hz, 3JH3-H4 2.4 Hz, 4JH3-H5 0.8 Hz, H3), 4.78 (1H, quin, 4JH9b-H10≈4JH9b-H4 1.6 Hz, H9b), 4.74 (1H, quin, 4JH9a-H10≈4JH9a-H4 0.88 Hz, H9a), 2.65 (1H, m, H4), 1.88-1.73 (2H, m, H5eq, H6eq), 1.73 (3H, s, H10), 1.66-1.51 (3H, m, H5ax, H6ax, OH), 1.29 (3H, s, H7) ppm; 13C NMR (125 MHz, CDCl3): 148.3 (C8), 134.1 (C2), 132.3 (C3), 110.7 (C9), 67.6 (C1), 43.6 (C4), 36.9 (C6), 29.6 (C7), 25.0 (C5), 21.0 (C10) ppm; LRMS (GC-MS): m/z 152 (M˙+, 2percent), 134 ([M-H2O]˙+, 11percent), 119 [M-CH3-H2O]˙+, 32percent), 91 (100percent), 79 (37percent), 77 (46percent); Anal. (C10H16O) Calc: C 78.90, H 10.59; Found: C 78.25, H 10.59, N <0.05. |
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