4-{[tert-Butoxy(hydroxy)methylidene]amino}butan-1-aminium
Basic information
- CAS
68076-36-8- Standard SMILES
CC(C)(C)OC(=O)NCCCC[NH3+]- InChIKey
ZFQWJXFJJZUVPI-UHFFFAOYSA-O- Molecular formula
- C9H21N2O2+
- Average molar mass
- 189.28 g/mol
- Monoisotopic mass
- 189.16030292
Names & identifiers
- Preferred name
- 4-{[tert-Butoxy(hydroxy)methylidene]amino}butan-1-aminium
- IUPAC
- 4-[(2-methylpropan-2-yl)oxycarbonylamino]butylazanium
- English name
- tert-Butyl N-(4-aminobutyl)carbamate
- Molecular formula
- C9H20N2O2
- Molecular weight
- 188.27
Names & synonyms
DTXSID409875234-{[tert-Butoxy(hydroxy)methylidene]amino}butan-1-aminiumN-BOC-1,4-BUTANEDIAMINEN-(TERT-BUTOXYCARBONYL)-1,4-DIAMINOBUTANEN-BOC-1,4-DIAMINOBUTANEN-(TERT-BUTOXYCARBONYL)-1,4-BUTANEDIAMINE1-BOC-AMINO-1,4-BUTANEDIAMINEBOC-DAB HCLAURORA KA-4397Boc-NH-(CH2)4-NH2BUTTPARK 121\06-09RARECHEM AR PA 0023
Database identifiers
- CAS
68076-36-8- PubChem CID
- 7019264
- DTXSID
DTXSID40987523- Nikkaji
- J301.996I
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 66 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 13
- Formal charge
- 1
- Complexity
- 152
Physicochemical properties
- Boiling point
- 292.9 · 292.9±23.0 °C(Predicted)
- Density
- 0.984 g/mL · 0.984 g/mL at 20 °C(lit.)
- refractive index
- 20 · n20/D 1.460
- Flash point
- 109 °C · 109 °C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform, DMSO, Methanol
- pka
- 12.86 · 12.86±0.46(Predicted)
- form
- Liquid
- color
- Clear colorless to light yellow
- BRN
- 1937878 · 1937878
- InChI
- InChI=1S/C9H20N2O2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-7,10H2,1-3H3,(H,11,12)
- InChIKey
- ZFQWJXFJJZUVPI-UHFFFAOYSA-N
- SMILES
- C(OC(C)(C)C)(=O)NCCCCN
- CAS DataBase Reference
- 68076 · 68076-36-8(CAS DataBase Reference)
- UNSPSC Code
- 12352116 · 12352116
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- F
- 10-34
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 2735 8/PG 3
- hs_code
- 29241990
- risk_code
- 34-24
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- Ⅲ
- Hazard statements
- H314
- Hazard Classifications
- Skin Corr. 1B
- Precautionary statements
- P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
Chemistry & industry
Applications
UsesN-Boc-1,4-diaminobutane is used in preparation of pharmacologically active compounds, preparation of spermidine analogues and in introduction of a C4-spacer. It serve as intermediates of medicine.
Usessuzuki reaction
Upstream & downstream products
Upstream raw materials
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