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Cas Database

Name	N-Cyclohexyl-3-aminopropanesulfonic acid	EINECS	214-492-1
CAS No.	1135-40-6	Density	1.19 g/cm³
PSA	74.78000	LogP	2.65830
Solubility	9 g/100 mL (20 °C) in water	Melting Point	>300 °C
Formula	C₉H₁₉NO₃S	Boiling Point	N/A
Molecular Weight	221.321	Flash Point	>110℃
Transport Information	25kgs	Appearance	White/clear crystalline powder
Safety	26-36/37/39-24/25-22-23	Risk Codes	22-36/37/38
Molecular Structure		Hazard Symbols	Xi,Xn
Synonyms	3-(Cyclohexylamino)propanesulfonicacid;3-Cyclohexylamino-1-propanesulfonic acid;CAPS;CAPS (buffering agent);Cyclohexylaminopropanesulfonicacid;WAS-12;N-Cyclohexyl-3-aminopropanesulfonic acid;	Article Data	6

N-Cyclohexyl-3-aminopropanesulfonic acid Synthetic route

: 1135-40-6
3-(cyclohexylamino)propanesulfonic acid

: 51631-50-6
2-(4-chlorophenyl)-3-methyl-(2SR)-butanoyl chloride

: 39515-51-0
3-Phenoxybenzaldehyde

: 51630-58-1
FENVALERATE

Conditions

Conditions	Yield
In n-heptane; water
In n-heptane; water

: 52314-67-7
permethric acid chloride

: 1135-40-6
3-(cyclohexylamino)propanesulfonic acid

: 39515-51-0
3-Phenoxybenzaldehyde

: 52315-07-8
cypermethrine

Conditions

Conditions	Yield
With sodium carbonate In n-heptane; water

: 1135-40-6
3-(cyclohexylamino)propanesulfonic acid

: 14518-69-5
tetra-n-butylphosphonium hydroxide

: [TBP][CAPS]

Conditions

Conditions	Yield
In water at 20℃;

: 1135-40-6
3-(cyclohexylamino)propanesulfonic acid

: 75-59-2
tetramethyl ammoniumhydroxide

: C9H18NO3S(1-)*C4H12N(1+)

Conditions

Conditions	Yield
In water at 20℃; for 12h;

: 1135-40-6
3-(cyclohexylamino)propanesulfonic acid

: 77-98-5
tetraethylammonium hydroxide

: C9H18NO3S(1-)*C8H20N(1+)

Conditions

Conditions	Yield
In water at 20℃; for 12h;

: 1135-40-6
3-(cyclohexylamino)propanesulfonic acid

: 2052-49-5
tetra(n-butyl)ammonium hydroxide

: 113599-05-6
3-Cyclohexylamino-propane-1-sulfonatetetrabutyl-ammonium;

Conditions

Conditions	Yield
In water at 20℃; for 12h;

: 98-94-2
N,N-dimethyl-cyclohexanamine

: 1135-40-6
3-(cyclohexylamino)propanesulfonic acid

: 822-06-0
Hexamethylene diisocyanate

: C17H31N3O5S*C8H17N

Conditions

Conditions	Yield
at 80℃; for 3h;

: 23501-81-7
hexamethylenediisocyanate uretdione

: 98-94-2
N,N-dimethyl-cyclohexanamine

: 1135-40-6
3-(cyclohexylamino)propanesulfonic acid

: C25H43N5O7S*C8H17N

Conditions

Conditions	Yield
Heating;

: 1135-40-6
3-(cyclohexylamino)propanesulfonic acid

: TPO chloride

: C32H39NO5PS(1-)*K(1+)

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile Reflux;

: 1135-40-6
3-(cyclohexylamino)propanesulfonic acid

: (3,5-bis(chloromethyl)-2,4,6-trimethylphenyl)(diphenylphosphoryl)methanone

: C42H57N2O8PS2(2-)*2K(1+)

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile Reflux;

N-Cyclohexyl-3-aminopropanesulfonic acid Specification

1. Introduction of N-Cyclohexyl-3-aminopropanesulfonic acid

The N-Cyclohexyl-3-aminopropanesulfonic acid, with its CAS NO.1135-40-6, is a kind of white Crystalline Powder. It has synonyms of 3-(Cyclohexylamino)propanesulfonicacid;3-Cyclohexylamino-1-propanesulfonic acid;CAPS;CAPS (buffering agent) and Cyclohexylaminopropanesulfonicacid. N-Cyclohexyl-3-aminopropanesulfonic acid should be stored in shady and cool warehouse and mainly used as buffering agent.

2.Properties of N-Cyclohexyl-3-aminopropanesulfonic acid

(1) Molecular Weight 221.31706 [g/mol] (2) Molecular Formula C9H19NO3S (3) XLogP3-AA -1.4
(4) H-Bond Donor 2 (5) H-Bond Acceptor 4 (6) Rotatable Bond Count 5
(7) Exact Mass 221.108564 (8) MonoIsotopic Mass 221.108564 (9) Topological Polar Surface Area 74.8
(10) Heavy Atom Count 14 (11)Complexity 239 (12) Covalently-Bonded Unit Count 1
(13) Feature 3D Acceptor Count 3 (14) Feature 3D Donor Count 1 (15) Feature 3D Anion Count 1
(16) Feature 3D Cation Count 1 (17) Feature 3D Ring Count 1 (18) Effective Rotor Count 6.2
(19) Conformer Sampling RMSD 0.6 (20) CID Conformer Count 57

3. Structure descriptors of N-Cyclohexyl-3-aminopropanesulfonic acid

IUPAC Name: 3-(cyclohexylamino)propane-1-sulfonic acid

InChI: InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,
11,12,13)

InChIKey: PJWWRFATQTVXHA-UHFFFAOYSA-N

Canonical SMILES : C1CCC(CC1)NCCCS(=O)(=O)O

4. Safety information of N-Cyclohexyl-3-aminopropanesulfonic acid

Hazard Codes: Xi Irritant ,Xn Harmful
Risk Statements: 36/37/38-20/21/22
R36/37/38: Irritating to eyes, respiratory system and skin.
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-36/37/39-24/25-22-23
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
S24/25: Avoid contact with skin and eyes.
S22: Do not breathe dust.
S23: Do not breathe vapour.
WGK Germany: 3
RTECS: TZ6395000
F: 34

5.Toxicity data of N-Cyclohexyl-3-aminopropanesulfonic acid

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
quail	LD50	oral	> 316mg/kg (316mg/kg)		Ecotoxicology and Environmental Safety. Vol. 6, Pg. 149, 1982.

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