CAS No.155148-31-5,Plerixafor 8HCl (AMD3100 8HCl) Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	155148-31-5
Name:	Plerixafor 8HCl (AMD3100 8HCl)

Formula:	C₂₈H₅₄N₈.8ClH
Molecular Weight:	794.47
Synonyms:	1,4,8,11-Tetraazacyclotetradecane,1,1'-[1,4-phenylenebis(methylene)]bis-, octahydrochloride (9CI);1,1'-[1,4-Phenylenebis(methylene)]bis-1,4,8,11-tetraazacyclotetradecane octahydrochloride;
EINECS:	828-184-5
Density:	0.962g/cm3
Boiling Point:	657.5 °C at 760 mmHg
Flash Point:	361.8 °C
Safety:	22-24/25
PSA:	78.66000
LogP:	8.68040

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Specification

The CAS registry number of 1,4,8,11-Tetraazacyclotetradecane,1,1'-[1,4-phenylenebis(methylene)]bis-, hydrochloride (1:8) is 155148-31-5. In addition, the molecular formula is C₂₈H₅₄N₈.8HCl and the molecular weight is 794.47. The IUPAC name is 1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane octahydrochloride. What's more, it is a bicyclam derivate and should be stored in sealed container.

Physical properties about 1,4,8,11-Tetraazacyclotetradecane,1,1'-[1,4-phenylenebis(methylene)]bis-, hydrochloride (1:8) are: (1)ACD/LogP: 0.20; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -5.9; (4)ACD/LogD (pH 7.4): -5.87; (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: 8; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 25.92 Å²; (13)Flash Point: 361.8 °C; (14)Enthalpy of Vaporization: 96.79 kJ/mol; (15)Boiling Point: 657.5 °C at 760 mmHg; (16)Vapour Pressure: 3.68E-17 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
During using it, you should avoid contact with skin and eyes. In addition, do not breathe dust.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.N1CCNCCCN(CCNCCC1)Cc2ccc(cc2)CN3CCCNCCNCCCNCC3
(2)Std.InChI: InChI=1S/C28H54N8.8ClH/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36;;;;;;;;/h5-8,29-34H,1-4,9-26H2;8*1H
(3)Std.InChIKey: UEUPDYPUTTUXLJ-UHFFFAOYSA-N