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Name	1-Butanethiol, 4-amino-	EINECS	N/A
CAS No.	21100-03-8	Density	0.936 g/cm³
PSA	64.82000	LogP	1.35540
Solubility	N/A	Melting Point	N/A
Formula	C₄H₁₁NS	Boiling Point	175 °C at 760 mmHg
Molecular Weight	105.204	Flash Point	59.6 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	1-BUTANETHIOL, 4-AMINO-;4-aminobutane-1-thiol;4-Mercaptobutylamine;	Article Data	6

1-Butanethiol, 4-amino- Synthetic route

: 396073-46-4
S-(4-(1,3-dioxoisoindolin-2-yl)butyl) ethanethioate

: 21100-03-8
3-thiomethylpropylamine

Conditions

Conditions	Yield
With hydrazine hydrate In ethanol Reflux;	35%

: 5394-18-3
2-(4-bromobutyl)isoindoline-1,3-dione

: 21100-03-8
3-thiomethylpropylamine

Conditions

Conditions	Yield
With methanol; sodium hydrogensulfide Erwaermen des Reaktionsprodukts mit Hydrazin-hydrat in Aethanol;

: 104926-39-8
S-(4-aminobutyl)isothiourea

: 21100-03-8
3-thiomethylpropylamine

Conditions

Conditions	Yield
With sodium hydroxide

: 92647-21-7
dithiocarbonic acid O-ethyl ester-S-(4-phthalimido-butyl ester)

: 21100-03-8
3-thiomethylpropylamine

Conditions

Conditions	Yield
With hydrazine hydrate; acetonitrile
With hydrogenchloride; acetic acid

: 104926-39-8
S-(4-aminobutyl)isothiourea

: 7732-18-5
water

A: 21100-03-8
3-thiomethylpropylamine

B N-<4-carbamimidoylmercapto-butyl>-guanidine: N-<4-carbamimidoylmercapto-butyl>-guanidine

C <4-mercapto-butyl>-guanidine: <4-mercapto-butyl>-guanidine

Conditions

Conditions	Yield
zeitlicher Verlauf bei pH 9.2;

: 21100-03-8
3-thiomethylpropylamine

: 2-(hexahydronitromethylene)-1,3-thiazepine

Conditions

Conditions	Yield
	90.3%

: 21100-03-8
3-thiomethylpropylamine

: hexahydro-2-(nitromethylene)-1,3-thiazepine

Conditions

Conditions	Yield
	84.9%

: 21100-03-8
3-thiomethylpropylamine

: 108-94-1
cyclohexanone

: 181-27-1
7-thia-12-aza-spiro[5.6]dodecane

: 21100-03-8
3-thiomethylpropylamine

: 67-64-1
acetone

: 2,2-Bis-(4-amino-butylmercapto)-propan

Conditions

Conditions	Yield
In diethyl ether

: 21100-03-8
3-thiomethylpropylamine

: 15971-23-0
4-(bromomethyl)-9-chloroacridine

: 4-(9-Chloro-acridin-4-ylmethylsulfanyl)-butylamine

Conditions

Conditions	Yield
With sodium hydroxide 1.) CH3OH, 2.) CHCl3, 3 h; Multistep reaction;

1-Butanethiol, 4-amino- Specification

The 1-Butanethiol, 4-amino- is an organic compound with the formula C₄H₁₁NS. The IUPAC name of this chemical is 4-aminobutane-1-thiol. With the CAS registry number 21100-03-8, it is also named as 4-Mercaptobutylamine. The classification code is Drug / Therapeutic Agent. In addition, the molecular weight is 105.20.

The other characteristics of 1-Butanethiol, 4-amino- can be summarized as: (1)ACD/LogP: 0.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.47; (4)ACD/LogD (pH 7.4): -2.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 28.54 Å²; (13)Index of Refraction: 1.482; (14)Molar Refractivity: 32.01 cm³; (15)Molar Volume: 112.2 cm³; (16)Polarizability: 12.69×10^-24 cm³; (17)Surface Tension: 34.5 dyne/cm; (18)Density: 0.936 g/cm³; (19)Flash Point: 59.6 °C; (20)Enthalpy of Vaporization: 41.13 kJ/mol; (21)Boiling Point: 175 °C at 760 mmHg; (22)Vapour Pressure: 1.17 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:SCCCCN
2. InChI:InChI=1/C4H11NS/c5-3-1-2-4-6/h6H,1-5H2
3. InChIKey:RIRRYXTXJAZPMP-UHFFFAOYAJ
4. Std. InChI:InChI=1S/C4H11NS/c5-3-1-2-4-6/h6H,1-5H2
5. Std. InChIKey:RIRRYXTXJAZPMP-UHFFFAOYSA-N

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	250mg/kg (250mg/kg)		Radiation Research. Vol. 7, Pg. 13, 1957.

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