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CAS No.: | 1572-55-0 |
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Name: | 4-(aminomethyl)octane-1,8-diamine |
Molecular Structure: | |
Formula: | C9H23N3 |
Molecular Weight: | 173.302 |
Synonyms: | 1,3,6-Tri(aminomethyl)hexane;1,8-Diamino-4-aminomethyloctane;4-(Aminomethyl)-1,8-octanediamine;Triaminononane; |
EINECS: | 216-392-3 |
Density: | 0.919 g/cm3 |
Boiling Point: | 330.227 °C at 760 mmHg |
Flash Point: | 167.213 °C |
PSA: | 78.06000 |
LogP: | 2.53010 |
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The 4-(Aminomethyl)octane-1,8-diamine, with the CAS registry number 1572-55-0, is also known as 1,8-Diamino-4-aminomethyloctane. Its EINECS number is 216-392-3. This chemical's molecular formula is C9H23N3 and molecular weight is 173.30. What's more, its systematic name is 4-(Aminomethyl)-1,8-octanediamine.
Physical properties of 4-(Aminomethyl)octane-1,8-diamine are: (1)ACD/LogP: 0.07; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -5.03; (4)ACD/LogD (pH 7.4): -5.01; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 3; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 78.06 Å2; (13)Index of Refraction: 1.488; (14)Molar Refractivity: 54.309 cm3; (15)Molar Volume: 188.505 cm3; (16)Polarizability: 21.53×10-24cm3; (17)Surface Tension: 40.2 dyne/cm; (18)Density: 0.919 g/cm3; (19)Flash Point: 167.213 °C; (20)Enthalpy of Vaporization: 57.278 kJ/mol; (21)Boiling Point: 330.227 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: NCCCC(CCCCN)CN
(2)Std. InChI: InChI=1S/C9H23N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-8,10-12H2
(3)Std. InChIKey: HMJBXEZHJUYJQY-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rabbit | LD50 | skin | 480mg/kg (480mg/kg) | LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BLOOD: HEMORRHAGE | National Technical Information Service. Vol. OTS0545426, |
rat | LC50 | inhalation | 110mg/m3/4H (110mg/m3) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | National Technical Information Service. Vol. OTS0545743, |
rat | LD50 | oral | 760mg/kg (760mg/kg) | GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BLOOD: HEMORRHAGE | National Technical Information Service. Vol. OTS0545426, |