6-Amino-1,3-dipropyluracil

HCID 855055

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Basic information

CAS: 41862-14-0
Standard SMILES: CCCn1c(N)cc(=O)n(CCC)c1=O
InChIKey: WWYIZMBRAYKRFU-UHFFFAOYSA-N
Molecular formula: C10H17N3O2
Average molar mass: 211.26 g/mol
Monoisotopic mass: 211.13207678

Names & identifiers

Preferred name: 6-Amino-1,3-dipropyluracil
IUPAC: 6-amino-1,3-dipropylpyrimidine-2,4-dione
English name: 6-Amino-1,3-dipropyluracil
Molecular formula: C10H17N3O2
Molecular weight: 211.26

Names & synonyms

6-Amino-1,3-dipropyluracil41862-14-0DTXSID80357625RefChem:540059DTXCID30308682624-746-76-amino-1,3-dipropylpyrimidine-2,4(1H,3H)-dione6-amino-1,3-dipropylpyrimidine-2,4-dioneMFCD010750281,3-DIPROPYL-6-AMINOURACIL6-Amino-1,3-dipropyl-1H-pyrimidine-2,4-dione;MLS001005294

Show more names

AKOS BBS-00006550SPECS AB-323/25048034SALOR-INT L157864-1EA2,4(1H,3H)-Pyrimidinedione, 6-amino-1,3-dipropyl-

6-Amino-1,3-dipropyl-2,4(1H,3H)-pyrimidinedioneSCHEMBL23306646-AMINO-1,3-DIPROPYL-1H-PYRIMIDINE-2,4-DIONECHEMBL13852251,3-Di-n-propyl-6-aminouracilWWYIZMBRAYKRFU-UHFFFAOYSA-NHMS1757N10HMS2677M14

Database identifiers

CAS: 41862-14-0
PubChem CID: 855055
DTXSID: DTXSID80357625
ChEMBL: CHEMBL1385225
EC Number: 624-746-7
Nikkaji: J2.207.186F

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 66.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 299

Experimental & physicochemical properties

Solubility>31.7 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 134 · 134-139 °C
Boiling point: 308.3 · 308.3±45.0 °C(Predicted)
Density: 1.12 · 1.120±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
solubility: Dichloromethane, Ethyl Acetate, Methanol
form: Solid
pka: 5.17 · 5.17±0.70(Predicted)
color: White
InChI: 1S/C10H17N3O2/c1-3-5-12-8(11)7-9(14)13(6-4-2)10(12)15/h7H,3-6,11H2,1-2H3
InChIKey: WWYIZMBRAYKRFU-UHFFFAOYSA-N
SMILES: CCCN1C(N)=CC(=O)N(CCC)C1=O
CAS DataBase Reference: 41862 · 41862-14-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
Storage Class: 11 - Combustible Solids
Hazard statements: H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

Uses6-Amino-1,3-dipropyluracil can be used in the synthesis of compounds of medicinal interest such as deazaflavins, pyrido[2,3-d]pyrimidines and tetrahydrobenzo[g]pyrimido[4,5-c]isoquinoline tetraones.

UsesAs an intermediate, 6-AMino-1,3-dipropyluracil can been used for the sythesis of xanthine derivatives