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2952-00-3

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Basic Information
CAS No.: 2952-00-3
Name: (trans-4-Aminocyclohexyl)acetic acid
Article Data: 11
Molecular Structure:
Molecular Structure of 2952-00-3 ((trans-4-Aminocyclohexyl)acetic acid)
Formula: C8H15NO2
Molecular Weight: 157.213
Synonyms: Cyclohexaneacetic acid, 4-amino-, trans-;
Density: 1.075 g/cm3
Boiling Point: 301.3 °C at 760 mmHg
Flash Point: 136 °C
PSA: 63.32000
LogP: 1.67890
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Synthetic route

(trans-4-benzamino-cyclohexyl)-acetic acid ethyl ester

2952-00-3

trans-2-(4-aminocyclohexyl)acetic acid

Conditions
ConditionsYield
With methanol; barium dihydroxide
2901-44-2

trans-2-(4-acetamidocyclohexyl)acetic acid

2952-00-3

trans-2-(4-aminocyclohexyl)acetic acid

Conditions
ConditionsYield
With sulfuric acid
With sodium hydroxide In butan-1-ol at 25 - 120℃; for 16.25h;
76308-28-6

ethyl 2‐[(1r,4r)‐4‐aminocyclohexyl]acetate

2952-00-3

trans-2-(4-aminocyclohexyl)acetic acid

Conditions
ConditionsYield
With water for 12h; Heating;1.46 g
343775-23-5

trans-(4-Amino-cyclohexyl)-acetic acid ethyl ester

2952-00-3

trans-2-(4-aminocyclohexyl)acetic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: chloroform; aq. NaOH solution
2: barium hydroxide; aqueous methanol
View Scheme
18699-02-0

4-acetamidophenylacetic acid

2952-00-3

trans-2-(4-aminocyclohexyl)acetic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: H2 / PtO2 / acetic acid
2: aq. H2SO4
View Scheme
104-03-0

4-nitrobenzeneacetic acid

2952-00-3

trans-2-(4-aminocyclohexyl)acetic acid

Conditions
ConditionsYield
With sodium hydroxide; hydrogen; nickel In water at 125 - 130℃; under 86258.6 - 97509.8 Torr; for 168h;
With palladium 10% on activated carbon; hydrogen In water at 20℃; under 3102.97 Torr; for 72h;
With palladium 10% on activated carbon; hydrogen at 20℃; under 3102.97 Torr; for 72h;
With 5%-palladium/activated carbon; hydrogen In 2-methyl-propan-1-ol at 25 - 55℃; under 3750.38 Torr; for 6.25h; Autoclave;2.5 g

C12H19NO3

2952-00-3

trans-2-(4-aminocyclohexyl)acetic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 5%-palladium/activated carbon; hydrogen / methanol / 3 h / 25 - 30 °C / 1500.15 - 2250.23 Torr
2: sodium hydroxide / water / 5 h / 25 - 30 °C
3: sodium hydroxide / butan-1-ol / 16.25 h / 25 - 120 °C
View Scheme

ethyl 2-(trans/cis)-(4-acetamidocyclohexyl)acetate

2952-00-3

trans-2-(4-aminocyclohexyl)acetic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: sodium hydroxide / water / 5 h / 25 - 30 °C
2: sodium hydroxide / butan-1-ol / 16.25 h / 25 - 120 °C
View Scheme
27514-08-5

N-(4-oxocyclohexyl)acetamide

2952-00-3

trans-2-(4-aminocyclohexyl)acetic acid

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: potassium tert-butylate / methanol / 1 h / 0 - 5 °C
1.2: 1 h / 0 - 5 °C
2.1: 5%-palladium/activated carbon; hydrogen / methanol / 3 h / 25 - 30 °C / 1500.15 - 2250.23 Torr
3.1: sodium hydroxide / water / 5 h / 25 - 30 °C
4.1: sodium hydroxide / butan-1-ol / 16.25 h / 25 - 120 °C
View Scheme
1470-91-3

but-3-enoyl chloride

2952-00-3

trans-2-(4-aminocyclohexyl)acetic acid

189504-66-3

(4-But-3-enoylamino-cyclohexyl)-acetic acid

Conditions
ConditionsYield
With sodium hydroxide In water 1.) 0 deg C to 5 deg C, 2.) room temp., 20 min;72%
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Specification

The systematic name of this chemical is (trans-4-Aminocyclohexyl)acetic acid. With the CAS registry number 2952-00-3, it is also named as cyclohexaneacetic acid, 4-amino-, trans-. In addition, the molecular formula is C8H15NO2 and the molecular weight is 157.11. What's more, it should be stored in sealed container, and put in a cool and dry place.

Physical properties about (trans-4-Aminocyclohexyl)acetic acid are: (1)ACD/LogP: 0.32; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 63.32 Å2; (11)Index of Refraction: 1.487; (12)Molar Refractivity: 42.11 cm3; (13)Molar Volume: 146.2 cm3; (14)Polarizability: 16.69 ×10-24cm3; (15)Surface Tension: 43.7 dyne/cm; (16)Density: 1.075 g/cm3; (17)Flash Point: 136 °C; (18)Enthalpy of Vaporization: 59.56 kJ/mol; (19)Boiling Point: 301.3 °C at 760 mmHg; (20)Vapour Pressure: 0.000249 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: C1[C@@H](CC[C@H](C1)N)CC(=O)O
(2)InChI: InChI=1/C8H15NO2/c9-7-3-1-6(2-4-7)5-8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-
(3)InChIKey: XVDSFSRMHSDHGJ-LJGSYFOKBC