| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 18 | No |
Popular Name: Thiamine Thiamine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 39479-63-5 , 532-43-4 , 59-43-8 , 59-43-8; 67-03-8 , 67-03-8 , 70-16-6 , [532-43-4] , [59-43-8] , [67-03-8]
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride
3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydrox yethyl)-4-methylthiazolium chloride
3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methylthiazolium chloride
3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride
3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM
3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium nitrate
3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride
3[(4-Amino-2-methyl-5-pyrimidinyl)-methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride
532-43-4; D03277; Thiamine mononitrate (USP); Thiamine nitrate (JP16); Vitanon (TN)
59-43-8; 67-03-8; thiamin; thiamine; vitamin B1
59-43-8; D08580; Thiamine (INN); Vitamin B1 (TN)
67-03-8; Prestwick_441; Thiamine hydrochloride
Aneurin; Antiberiberi factor; C00378; Thiamin; Thiamine; Vitamin B1
Aneurin; Antiberiberi factor; Thiamin; Thiamine; Vitamin B1; bmse000274
CHEBI:46393; CHEBI:15227; CHEBI:26941; CHEBI:9530
Chloride-hydrochloride salt of thiamine
FDA); Thiamine Disulfide (JAN); Thiamine Mononitrate (USP); Thiamine Nitrate (JAN)
Thiamine chloride hydrochloride
Thiamine Hydrochloride Hydrate
Thiamine Hydrochloride [67-03-8]; (Vitamin B1)
Thiamine hydrochloride, %, 98.5-101.5%
Thiamine hydrochloride, 98.5-101.5%
Thiamine hydrochloride, 99% (dry wt.), may cont. up to 5% water
Thiamine Hydrochloride,Vitamin b1
THIAMINE HYDROCHLORIDE; [67-03-8]
Thiamine, chloride, hydrochloride
thiamine; thiamine(1+) ion; thiaminium
Thiaminium chloride hydrochloride
Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl- chloride
Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl- chloride (1:1)
Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-chloride
USP); Thiamine Disulfide (JAN); Thiamine Mononitrate (USP); Thiamine Nitrate (JAN)
USP); Thiamine Mononitrate (USP); Thiamine Nitrate (JAN)
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | -3.45 | 2.52 | -31.62 | 3 | 5 | 1 | 76 | 265.362 | 4 | ↓ |
| Lo Low (pH 4.5-6) | -3.45 | 2.98 | -89.37 | 4 | 5 | 2 | 77 | 266.37 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 2.836 | Bitter DB |
| Molecular_Solubility | 3.483 | Bitter DB |
| SOLUBILITY | .; H2O: 0.1 g/mL at 20 °C, clear, colorless | Indofine |
| ALOGPS_SOLUBILITY | 1.53e-02 g/l | DrugBank-nutriceuticals |
| MP | 190 | TCI |
| Mp [°C] | 246 - 254 | Acros Organics |
| M.P | 250 °C | Indofine |
| Purity | 95% | Fluorochem |
| UniProt Database Links | ACOA_BACSU; ACOA_CUPNH; ALB2_LENCU; APBE_BUCAP; APBE_BUCBP; APBE_CHLMU; APBE_CHLPN; APBE_CHLTR; APBE_ECO57; APBE_ECOLI; APBE_HAEIN; APBE_SALTY; APBE_TREPA; CHDH_AZOSP; COMDE_METAC; COME_METJA; COME_METTH; DAS_CANBO; DAS_PICAN; DBD34_SEDHY; DCIP_AZOBR; DCI | ChEBI |
| Melting_Point | ca 250? dec. | Alfa-Aesar |
| Melting_Point | ca 250° dec. | Alfa-Aesar |
| Patent Database Links | EP1759713; EP1774973; US2003229083; US2004059120; US2005096331; US2005113368; US2005165227; WO2005095344; WO2006079504; WO2006094237; WO2008124749 | ChEBI |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation | Acros Organics |
| Target | Others | Selleck Chemicals |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water | Acros Organics |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| Reactome Database Links | REACT_11081; REACT_11233 | ChEBI |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| Purity | USP24 | APIChem |
| Target | Vitamin | Selleck Chemicals |
| Hazard | XI: Irritant | Acros Organics |
