[ CAS No. 707-35-7 ] {[proInfo.proName]}

Name: 707-35-7|1,3,5-Trimethyladamantane|95%
Brand: Ambeed
SKU: A515605
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DV 2D 3D

3d Animation Molecule Structure of 707-35-7

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Quality Control of [ 707-35-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 707-35-7 ]

Product Details of [ 707-35-7 ]

CAS No. :	707-35-7	MDL No. :	MFCD00216219
Formula :	C₁₃H₂₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WCACLGXPFTYVEL-UHFFFAOYSA-N
M.W :	178.31	Pubchem ID :	136552
Synonyms :

Calculated chemistry of [ 707-35-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.48
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	5.01
Log Po/w (WLOGP) :	4.0
Log Po/w (MLOGP) :	5.28
Log Po/w (SILICOS-IT) :	3.99
Consensus Log Po/w :	4.25

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0141 mg/ml ; 0.0000791 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.75
Solubility :	0.00317 mg/ml ; 0.0000178 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.051 mg/ml ; 0.000286 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.1

Safety of [ 707-35-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 707-35-7 ]

* 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 [ 707-35-7 ]
Downstream synthetic route of [ 707-35-7 ]

[ 707-35-7 ] Synthesis Path-Upstream 1~16

1
[ 75-76-3 ]
[ 768-95-6 ]
[ 702-79-4 ]
[ 1687-36-1 ]
[ 707-35-7 ]
[ 768-91-2 ]

Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1983, p. 297 - 300[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 2, p. 339 - 343
[3] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1981, vol. 30, # 12, p. 2370[4] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1981, # 12, p. 2839

2
[ 768-90-1 ]
[ 75-76-3 ]
[ 702-79-4 ]
[ 1687-36-1 ]
[ 707-35-7 ]
[ 768-91-2 ]

Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1983, p. 297 - 300[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 2, p. 339 - 343
[3] Journal of Organic Chemistry USSR (English Translation), 1983, p. 297 - 300[4] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 2, p. 339 - 343

3
[ 75-76-3 ]
[ 935-56-8 ]
[ 702-79-4 ]
[ 1687-36-1 ]
[ 707-35-7 ]
[ 768-91-2 ]

4
[ 75-76-3 ]
[ 281-23-2 ]
[ 702-79-4 ]
[ 707-35-7 ]
[ 768-91-2 ]

Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1983, p. 297 - 300[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 2, p. 339 - 343

5
[ 768-90-1 ]
[ 75-76-3 ]
[ 702-79-4 ]
[ 281-23-2 ]
[ 707-35-7 ]
[ 768-91-2 ]

Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1983, p. 297 - 300[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 2, p. 339 - 343

6
[ 941-37-7 ]
[ 75-16-1 ]
[ 702-79-4 ]
[ 707-35-7 ]

Reference： [1] Canadian Journal of Chemistry, 1987, vol. 65, p. 2428 - 2433

7
[ 75-76-3 ]
[ 768-95-6 ]
[ 702-79-4 ]
[ 281-23-2 ]
[ 1687-36-1 ]
[ 707-35-7 ]
[ 768-91-2 ]

Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1983, p. 297 - 300[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 2, p. 339 - 343

8
[ 696-29-7 ]
[ 702-79-4 ]
[ 1687-36-1 ]
[ 493-02-7 ]
[ 770-69-4 ]
[ 707-35-7 ]
[ 768-91-2 ]

Reference： [1] J. Appl. Chem. USSR (Engl. Transl.), 1984, vol. 57, # 7, p. 1545 - 1546[2] Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1984, vol. 57, # 7, p. 1657 - 1659

9
[ 1678-98-4 ]
[ 702-79-4 ]
[ 1687-36-1 ]
[ 493-02-7 ]
[ 770-69-4 ]
[ 707-35-7 ]
[ 768-91-2 ]

Reference： [1] J. Appl. Chem. USSR (Engl. Transl.), 1984, vol. 57, # 7, p. 1545 - 1546[2] Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1984, vol. 57, # 7, p. 1657 - 1659

10
[ 1678-91-7 ]
[ 702-79-4 ]
[ 1687-36-1 ]
[ 493-02-7 ]
[ 770-69-4 ]
[ 707-35-7 ]
[ 768-91-2 ]

Reference： [1] J. Appl. Chem. USSR (Engl. Transl.), 1984, vol. 57, # 7, p. 1545 - 1546[2] Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1984, vol. 57, # 7, p. 1657 - 1659

11
[ 82166-21-0 ]
[ 702-79-4 ]
[ 1687-36-1 ]
[ 493-02-7 ]
[ 770-69-4 ]
[ 707-35-7 ]
[ 768-91-2 ]

Reference： [1] J. Appl. Chem. USSR (Engl. Transl.), 1984, vol. 57, # 7, p. 1545 - 1546[2] Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1984, vol. 57, # 7, p. 1657 - 1659

12
[ 768-90-1 ]
[ 75-76-3 ]
[ 702-79-4 ]
[ 281-23-2 ]
[ 1687-36-1 ]
[ 707-35-7 ]
[ 768-91-2 ]

Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1983, p. 297 - 300[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 2, p. 339 - 343

13
[ 75-76-3 ]
[ 935-56-8 ]
[ 702-79-4 ]
[ 281-23-2 ]
[ 1687-36-1 ]
[ 707-35-7 ]
[ 768-91-2 ]

Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1983, p. 297 - 300[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 2, p. 339 - 343

14
[ 75-76-3 ]
[ 281-23-2 ]
[ 702-79-4 ]
[ 1687-36-1 ]
[ 707-35-7 ]
[ 768-91-2 ]
[ 2109-06-0 ]
[ 30904-21-3 ]

Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1983, p. 297 - 300[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 2, p. 339 - 343

15
[ 75-16-1 ]
[ 111035-07-5 ]
[ 707-35-7 ]
[ 53398-55-3 ]
[ 768-91-2 ]

Reference： [1] Canadian Journal of Chemistry, 1987, vol. 65, p. 2428 - 2433

16
[ 707-35-7 ]
[ 53398-55-3 ]

Reference： [1] Chemische Berichte, 1963, vol. 96, p. 213 - 219

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Technical Information

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P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price) ]}	{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price) ]}	{[ item.pr_usastock ]}		{[ item.pr_chinastock ]}	{[ item.pr_remark ]}

Yield	Reaction Conditions	Operation in experiment
75%	In pentane at 20℃;
75%	In pentane at 20℃; detection of intermediate organo-lithium complex;

Yield	Reaction Conditions	Operation in experiment
70%	With nitric acid at 10℃;
	With nitric acid In acetic acid at 20℃; for 1h;
	With nitric acid In acetic acid

Yield	Reaction Conditions	Operation in experiment
	Isomerisierung an Al2O3-Katalysator bei 200grad-250grad -> 1,3,6-Trimethyl-adamantan, cis- und trans-1,3,4-Trimethyl-adamantan (S.798,799);
	Rk. mit 99percentig. Ameisensaeure u. tert-Butanol (n-Hexan, 96percentig. H2SO4, 15-19grad) --> 3,5,7-Trimethyl-adamantan-carbonsaeure-(1);
	Rk.m. ClSO3H;

	Reaktionsgleichgewicht, 20grad u. 160grad, in Ggw. von AlBr3;
	Isomerisierung an Al2O3 bei 190grad -> 1.3.6- u. 1.3.4-Trimethyl-adamantan;
	With nitric acid In dichloromethane at 0℃; var. ratios of reactants, oth. temperature, ΔE(activ.), ΔS(activ.), kinetic isotope effect;
	With nitric acid In dichloromethane at 20℃;

[ CAS No. 707-35-7 ] {[proInfo.proName]}

Quality Control of [ 707-35-7 ]

Related Doc. of [ 707-35-7 ]

Product Details of [ 707-35-7 ]