Home Cart 0 Sign in  
X

[ CAS No. 1462-03-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 1462-03-9
Chemical Structure| 1462-03-9
Chemical Structure| 1462-03-9
Structure of 1462-03-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1462-03-9 ]

Related Doc. of [ 1462-03-9 ]

Alternatived Products of [ 1462-03-9 ]

Product Details of [ 1462-03-9 ]

CAS No. :1462-03-9 MDL No. :MFCD00001364
Formula : C6H12O Boiling Point : -
Linear Structure Formula :- InChI Key :CAKWRXVKWGUISE-UHFFFAOYSA-N
M.W : 100.16 Pubchem ID :73830
Synonyms :

Calculated chemistry of [ 1462-03-9 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.04
TPSA : 20.23 Ų

Pharmacokinetics

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) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 1.0
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : 1.14
Log Po/w (SILICOS-IT) : 1.68
Consensus Log Po/w : 1.39

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.09
Solubility : 8.12 mg/ml ; 0.0811 mol/l
Class : Very soluble
Log S (Ali) : -1.01
Solubility : 9.7 mg/ml ; 0.0969 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.99
Solubility : 10.2 mg/ml ; 0.102 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.07

Safety of [ 1462-03-9 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P280-P370+P378-P403-P501 UN#:1325
Hazard Statements:H228 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1462-03-9 ]

* 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.

  • Upstream synthesis route of [ 1462-03-9 ]
  • Downstream synthetic route of [ 1462-03-9 ]

[ 1462-03-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1462-03-9 ]
  • [ 10226-29-6 ]
YieldReaction ConditionsOperation in experiment
56%
Stage #1: With potassium carbonate In chloroform at 0℃; for 0.25 h;
Stage #2: With bromine In chloroform at 0℃; for 2.5 h;
A mixture of 1-methylcyclopentanol (4.00 g, 39.94 mmol) and K2CO3 (33.11 g, 239.6 mmol) in CHCl3 (130 mL) was stirred at 0° C. for 15 min., and then bromine (10.23 mL, 199.7 mmol) was then added. The reaction mixture was stirred at 0° C. for 2.5 hours, then poured slowly into an ice-chilled saturated aqueous Na2S2O3 solution (100 mL). The organic layer was separated, washed with water (2×100 mL), dried over MgSO4, filtered and concentrated in vacuo. The residue was purified by silica gel column (pet ether:EtOAc 3:1) give the desired product 6-bromohexan-2-one as a colorless oil (4 g). Yield 56percent (98percent purity, UV=214 nm, ESI no found). 1H— NMR (400 MHz, CDCl3) δ 1.66-1.80 (m, 2H), 1.82-1.93 (m, 2H), 2.15 (s, 3H), 2.48 (t, J=7.3 Hz, 2H), 3.41 (t, J=6.5 Hz, 2H)
Reference: [1] Journal of Organic Chemistry, 2000, vol. 65, # 18, p. 5831 - 5833
[2] Patent: US2018/244648, 2018, A1, . Location in patent: Page/Page column 0289; 0290
[3] Russian Chemical Bulletin, 1999, vol. 48, # 11, p. 2080 - 2082
[4] Patent: WO2009/77990, 2009, A1, . Location in patent: Page/Page column 63-64
[5] Patent: US2011/34516, 2011, A1, . Location in patent: Page/Page column 34
[6] Patent: WO2011/53519, 2011, A1, . Location in patent: Page/Page column 31
  • 2
  • [ 1462-03-9 ]
  • [ 10226-29-6 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1983, vol. 32, p. 1394 - 1398[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1983, # 7, p. 1541 - 1545
[3] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1983, vol. 32, p. 1394 - 1398[4] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1983, # 7, p. 1541 - 1545
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1462-03-9 ]

Aliphatic Cyclic Hydrocarbons

Chemical Structure| 768-95-6

[ 768-95-6 ]

Adamantan-1-ol

Similarity: 0.88

Chemical Structure| 702-98-7

[ 702-98-7 ]

2-Methyladamantan-2-ol

Similarity: 0.82

Chemical Structure| 13380-89-7

[ 13380-89-7 ]

Octahydro-1H-4,7-methanoinden-5-ol

Similarity: 0.82

Chemical Structure| 14648-57-8

[ 14648-57-8 ]

2-Ethyladamantan-2-ol

Similarity: 0.82

Chemical Structure| 2451-01-6

[ 2451-01-6 ]

rel-(1s,4s)-4-(2-Hydroxypropan-2-yl)-1-methylcyclohexanol hydrate

Similarity: 0.82

Alcohols

Chemical Structure| 78-69-3

[ 78-69-3 ]

3,7-Dimethyloctan-3-ol

Similarity: 0.93

Chemical Structure| 768-95-6

[ 768-95-6 ]

Adamantan-1-ol

Similarity: 0.88

Chemical Structure| 108-82-7

[ 108-82-7 ]

2,6-Dimethylheptan-4-ol

Similarity: 0.87

Chemical Structure| 13380-89-7

[ 13380-89-7 ]

Octahydro-1H-4,7-methanoinden-5-ol

Similarity: 0.82

Chemical Structure| 14648-57-8

[ 14648-57-8 ]

2-Ethyladamantan-2-ol

Similarity: 0.82