Basic information
- CAS
501-28-0- Standard SMILES
NC(CO)Cc1cnc[nH]1- InChIKey
ZQISRDCJNBUVMM-UHFFFAOYSA-N- Molecular formula
- C6H11N3O
- Average molar mass
- 141.17 g/mol
- Monoisotopic mass
- 141.09021198
Overview
Histidinol has been reported in Glycine max and Phaseolus vulgaris with data available.
Names & identifiers
- Preferred name
- Histidinol
- IUPAC
- 2-amino-3-(1H-imidazol-5-yl)propan-1-ol
- English name
- Histidinol
- Molecular formula
- C6H11N3O
- Molecular weight
- 141.17
Names & synonyms
histidinol2-amino-3-(1H-imidazol-5-yl)propan-1-ol501-28-01H-Imidazole-4-propanol, beta-amino-DTXSID70880033histidolRefChem:146585DTXCID508120792-amino-3-(1H-imidazol-4-yl)propan-1-olDL-Histidinol DihydrochlorideCCRIS 555NSC611347
Show more names
DL-HistidinolHistidine Impurity 431H-Imidazole-5-propanol, β-amino-beta-Amino-1H-imidazole-5-propanolβ-Amino-1H-imidazole-4-propan-1-ol2-Amino-3-(1H-imidazol-4-yl)-1-propanol
1H-Imidazole-5-propanol,b-amino-(2r)-2-amino-3-(1h-imidazol-5-yl)propan-1-olNCIOpen2_004052SCHEMBL65204SCHEMBL6546327SCHEMBL6546332CHEMBL2007999ZQISRDCJNBUVMM-UHFFFAOYSA-N
Database identifiers
- CAS
501-28-0- PubChem CID
- 776
- DTXSID
DTXSID70880033- ChEMBL
CHEMBL2007999、CHEMBL278081- Nikkaji
- J12.238F
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 74.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 99
Experimental & physicochemical properties
Collision Cross Section131.9 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
Physicochemical properties
- Melting point
- 192.5 · 192.5-195.5℃
- Boiling point
- 455.492 · 455.492±30.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.262 · 1.262±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.625 · 12.625±0.10(predicted)
Chemistry & industry
Suppliers4 total
烟台宇晨生物医药有限公司0535-7295056 15692356085 · [email protected]
天津林宸科技有限公司15122256084 15122256084 · [email protected]
北京珐默兹医药科技有限公司15811073878 · [email protected]
江苏洪珉药业有限公司18221292452 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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