Basic information
- CAS
4427-76-3- Standard SMILES
NCCCCNCCCCN- InChIKey
UODZHRGDSPLRMD-UHFFFAOYSA-N- Molecular formula
- C8H21N3
- Average molar mass
- 159.27 g/mol
- Monoisotopic mass
- 159.17354768
Overview
Sym-homospermidine is a polyazaalkane comprising undecane with three aza groups placed at the 1-, 6- and 11-positions. It is a triamine and a polyazaalkane. It is a conjugate base of a sym-homospermidinium(3+).
Names & identifiers
- Preferred name
- N1-(4-Aminobutyl)-1,4-butanediamine
- IUPAC
- N'-(4-aminobutyl)butane-1,4-diamine
- English name
- sym-homospermidine
- Molecular formula
- C8H21N3
- Molecular weight
- 159.27
Names & synonyms
sym-homospermidine4427-76-31,4-Butanediamine, N-(4-aminobutyl)-N-(4-aminobutyl)-1,4-butanediamine1,6,11-triazaundecaneN1-(4-Aminobutyl)-1,4-butanediamine0IJ25X1H4RCHEBI:16554DTXSID00196098RefChem:890093DTXCID10118589bis(4-aminobutyl)amine
Show more names
4,4'-Iminobis(1-butanamine)4,4'-Iminobis(butane-1-amine)1,4-Butanediamine, N1-(4-aminobutyl)-
HomospermidineN1-(4-aminobutyl)butane-1,4-diamineN'-(4-aminobutyl)butane-1,4-diamineN-(4-aminobutyl)butane-1,4-diamine4,4'-DiaminodibutylamineMFCD205474371,9-diamino-5-azanonaneCHEMBL36119
Database identifiers
- CAS
4427-76-3- PubChem CID
- 368
- DTXSID
DTXSID00196098- ChEMBL
CHEMBL1275935、CHEMBL36119- ChEBI
CHEBI:16554- UNII
- 0IJ25X1H4R
- EC Number
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 64.1 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 58.4
Experimental & physicochemical properties
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physicochemical properties
- Melting point
- 16 · 16-17 °C
- Boiling point
- 146 °C · 146 °C(Press: 13 Torr)
- Density
- 0.901 · 0.901±0.06 g/cm3(Predicted)
- pka
- 10.79 · 10.79±0.10(Predicted)
- Indirect Additives used in Food Contact Substances
- IMINO-BIS-BUTYLAMINE
- FDA 21 CFR
- 176.18 · 176.180; 177.1200
- FDA UNII
- 0 IJ25X1H4R · 0IJ25X1H4R
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Suppliers13 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
Compound Net Biotechnology Inc.15266686121 · [email protected]
苏州维塔力生物医药有限公司512-68242903 13916956214 · [email protected]
济宁横渠生物技术有限公司18118824509 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
广东翁江化学试剂有限公司0751-2815987 13927875076 · [email protected]
北京伊万景瑞生物科技有限公司15866847540 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
BOC Sciences[email protected]
唐缘生命科学（上海）有限公司400-618-1121 17316487975 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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