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Cas Database

Name	1-8-Bradykinin	EINECS	N/A
CAS No.	15958-92-6	Density	1.471 g/cm³
PSA	322.78000	LogP	0.95140
Solubility	N/A	Melting Point	N/A
Formula	C₄₄H₆₁N₁₁O₁₀	Boiling Point	N/A
Molecular Weight	904.036	Flash Point	N/A
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	Alanine,N-[1-[N-[N-[N-[1-(1-L-arginyl-L-prolyl)-L-prolyl]glycyl]-3-phenyl-L-alanyl]-L-seryl]-L-prolyl]-3-phenyl-(7CI);Bradykinin, 9-de-L-arginine- (8CI);10: PN: US20060013855 SEQID: 10unclaimed sequence;10: PN: WO2005097186 SEQID: 10 claimed sequence;16: PN:WO0239997 SEQID: 21 unclaimed sequence;177: PN: WO2008008805 SEQID: 180unclaimed protein;191: PN: US20030176421 PAGE: 54-55 claimed protein;19: PN:JP2006284389 SEQID: 2 unclaimed protein;19: PN: WO2006079099 SEQID: 4unclaimed sequence;20: PN: WO2007022248 SEQID: 20 claimed protein;231: PN:US20090048431 SEQID: 229 claimed sequence;2: PN: WO2006134125 SEQID: 23claimed protein;3: PN: US20040198666 SEQID: 3 unclaimed sequence;3: PN:US20070015715 SEQID: 3 unclaimed sequence;47: PN: US20050009742 PAGE: 19claimed sequence;4: PN: CN101158666 PAGE: 14 unclaimed sequence;4: PN:US7605120 SEQID: 4 unclaimed sequence;4: PN: WO2006050091 SEQID: 8 claimedprotein;5: PN: WO2005042027 SEQID: 4 unclaimed sequence;8: PN: US20040170685SEQID: 8 unclaimed sequence;8: PN: WO2005112587 PAGE: 23 unclaimed sequence;9-De-arginine-bradykinin;9-Desarginine-bradykinin;Bradykinin(1-8);Des-Arg9-bradykinin;Des[Arg9]-Bradykinin;	Article Data	1

1-8-Bradykinin Specification

The 1-8-Bradykinin is an organic compound with the formula C₄₄H₆₁N₁₁O₁₀. The IUPAC name of this chemical is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-Amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid. With the CAS registry number 15958-92-6, it is also named as 1-Des-arg-bradykinin. The product's category is Peptide. Besides, it should be stored at - 20 °C.

Physical properties about 1-8-Bradykinin are: (1)# of Rule of 5 Violations: 3; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 21; (7)#H bond donors: 12; (8)#Freely Rotating Bonds: 23; (9)Polar Surface Area: 325.28 Å²; (10)Index of Refraction: 1.687; (11)Molar Refractivity: 233.998 cm³; (12)Molar Volume: 614.473 cm³; (13)Polarizability: 92.764×10^-24 cm³; (14)Surface Tension: 67.089 dyne/cm; (15)Density: 1.471 g/cm³.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C44H61N11O10/c45-29(15-7-19-48-44(46)47)40(61)55-22-10-18-35(55)42(63)54-21-8-16-33(54)38(59)49-25-36(57)50-30(23-27-11-3-1-4-12-27)37(58)52-32(26-56)41(62)53-20-9-17-34(53)39(60)51-31(43(64)65)24-28-13-5-2-6-14-28/h1-6,11-14,29-35,56H,7-10,15-26,45H2,(H,49,59)(H,50,57)(H,51,60)(H,52,58)(H,64,65)(H4,46,47,48)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
(2)InChIKey: VCEHWDBVPZFHAG-POFDKVPJBR
(3)Std. InChI: InChI=1S/C44H61N11O10/c45-29(15-7-19-48-44(46)47)40(61)55-22-10-18-35(55)42(63)54-21-8-16-33(54)38(59)49-25-36(57)50-30(23-27-11-3-1-4-12-27)37(58)52-32(26-56)41(62)53-20-9-17-34(53)39(60)51-31(43(64)65)24-28-13-5-2-6-14-28/h1-6,11-14,29-35,56H,7-10,15-26,45H2,(H,49,59)(H,50,57)(H,51,60)(H,52,58)(H,64,65)(H4,46,47,48)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
(4)Std. InChIKey: VCEHWDBVPZFHAG-POFDKVPJSA-N

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